BOTnet -- ColabFit
Collection
Datasets from BOTnet in ColabFit format
•
7 items
•
Updated
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1003320085565679425384825
|
10033200855656794253848259653767690248152042925889065708240985934643200079035754697233675625449275558446813849138390131680881939929394157340237413736452481
| 2025-04-16T20:28:37
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.368051
|
[
[
-1.73247874,
1.39938559,
-0.21540933
],
[
0.83053698,
0.60926208,
0.87478104
],
[
-0.18466334,
-0.63214346,
-1.71799695
],
[
-0.61676082,
-0.70341199,
1.19416811
],
[
1.39099109,
-0.74817438,
1.78869195
],
[
0.0948248,
-1.54865347,
0.69379104
],
[
1.59653283,
0.11408984,
-0.18088166
],
[
0.82991065,
-0.17506179,
-0.95234249
],
[
0.04307587,
0.41652705,
0.58765632
],
[
-2.04119562,
1.46961336,
-0.81221317
],
[
1.12551701,
-0.44650587,
-1.57701653
],
[
-0.03068562,
0.73897566,
0.17568206
],
[
-0.10150903,
0.41161578,
-0.13597638
],
[
-0.41015551,
-0.5304817,
-0.00043629
],
[
-0.79394055,
-0.3750367,
0.27750226
]
] |
[] | null | null | null | null | null | null | 2.643092
| 1.471158
| null |
CO_6120401971512152856982103
|
6120401971512152856982103039720067701161022437952192095857461985243172692355586482041710297986434636961590586952275960155192507566198254154860236889915512
|
9373639013421908717290773714897354447675275383834482893780488522231671781607653097319619642201187482696797165913763120258206763676248971656203924049841400
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.12006715,
-1.08198903,
-0.06455239
],
[
0.5125571,
0.18054771,
-0.4431751
],
[
0.21164868,
1.4112869,
0.30340241
],
[
-0.55544224,
1.48884227,
1.26694979
],
[
0.73692584,
2.67071336,
-0.31034967
],
[
-0.80501848,
-1.12020228,
0.88887808
],
[
0.26883491,
-2.31316995,
-0.87938452
],
[
1.16575232,
0.33843078,
-1.27131618
],
[
1.28378958,
3.24308741,
0.44171746
],
[
-0.0352825,
3.26664269,
-0.6716697
],
[
1.44701615,
2.50556671,
-1.0720463
],
[
-0.89728767,
-0.20178629,
1.26382368
],
[
1.23290725,
-2.30950794,
-1.43279634
],
[
-0.52491749,
-2.30092815,
-1.63789496
],
[
0.39124067,
-3.22219918,
-0.27999266
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_420"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1005293341229965820967911
|
10052933412299658209679115079885761129718474481465031751417265500383038824530573517411160012738684394157577685734917161799656065055372101001892910800158990
| 2025-04-16T15:42:34
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.658133
|
[
[
0.95177587,
-0.03711866,
-1.96910943
],
[
-0.13969675,
-0.08189311,
1.25879785
],
[
-1.71767024,
1.5353769,
-1.66585486
],
[
0.12370881,
0.56907023,
0.06227348
],
[
1.06221131,
-0.41104927,
1.29222708
],
[
0.28791241,
-1.71204254,
1.45430537
],
[
0.55994169,
-0.49448323,
0.72310211
],
[
-0.19421847,
0.11806923,
1.25311941
],
[
-0.36996408,
0.38667208,
-1.07701512
],
[
0.34515462,
0.05448254,
-0.21651259
],
[
-0.12322454,
-0.59655662,
-0.11011637
],
[
-0.51044102,
1.4280618,
-0.95370096
],
[
-0.14757118,
0.05885425,
0.33600334
],
[
-0.413923,
-0.55520884,
-0.12428989
],
[
0.28600459,
-0.26223476,
-0.26322941
]
] |
[] | null | null | null | null | null | null | 2.843035
| 1.250276
| null |
CO_4125828451613552013528994
|
4125828451613552013528994735360936731362260524401885120965268385755523868737128379193951296911556482425050538806864758737693602196312550299163058880636889
|
8553589231937346378218707005345813231085130364215173802209874884633809217257495139615364450104657469435695860249211760051436078254202064732607062207628130
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.56140578,
-0.88037327,
0.41395568
],
[
0.02884091,
0.26390918,
0.9169744
],
[
-0.42128679,
1.28180358,
0.08571264
],
[
-0.23414576,
1.20246942,
-1.16392001
],
[
-1.31510158,
2.42925435,
0.60680594
],
[
0.87621504,
-0.95708647,
-0.88693398
],
[
0.81811481,
-2.06364957,
1.22336939
],
[
-0.23649907,
0.27118251,
1.94952714
],
[
-1.80638414,
2.96879846,
-0.17856426
],
[
-0.72181537,
3.1643923,
1.19249612
],
[
-2.06933741,
2.1589907,
1.36944288
],
[
0.52910863,
-0.09207567,
-1.22755383
],
[
1.6875398,
-2.62581566,
0.8125098
],
[
-0.06513123,
-2.7056192,
1.18727528
],
[
0.92303174,
-1.76512767,
2.29248086
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_356"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4975751619906112073278249
|
4975751619906112073278249179671379648480783001773185176596220419854324762577209831819229011618076091773940849903907992472603580763367080651781275791177682
| 2025-04-16T17:32:46
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.435294
|
[
[
-0.37501371,
-2.34790137,
0.31183623
],
[
-0.50508128,
1.04600964,
-2.16720129
],
[
0.0895481,
-0.85978077,
0.4592228
],
[
-0.05182935,
0.20381942,
0.57975772
],
[
-0.49575089,
-1.40762798,
3.03163117
],
[
0.20182208,
0.6834233,
1.17756094
],
[
-0.98159919,
1.40442906,
1.10141651
],
[
0.16191509,
0.29952562,
0.26695038
],
[
-0.17347983,
0.28821791,
-0.49725917
],
[
-1.3243813,
0.85127337,
-0.55479984
],
[
2.14843689,
0.84080745,
-1.21248091
],
[
0.31432812,
-0.20996539,
-0.98661839
],
[
-0.09361645,
0.0318911,
-0.98845857
],
[
-0.35743247,
-0.1345088,
0.1931737
],
[
1.44213416,
-0.68961257,
-0.71473126
]
] |
[] | null | null | null | null | null | null | 3.379049
| 1.518826
| null |
CO_7607063979281137188406532
|
7607063979281137188406532168679362454003946179311937871338327639675748296925592799819454210787692714537318067574909885184605671348885433196480805048655627
|
4385117151604032609846911286443923209416735912276043493845439637444312057027238146532122557619385817290612648309536034188123770544246701067514041468199508
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.27255468,
-0.62480433,
-0.68566069
],
[
-0.14229165,
0.67889954,
-0.33465312
],
[
0.3446462,
1.16422168,
0.89290882
],
[
0.63779904,
0.33388125,
1.78681226
],
[
0.45542187,
2.64568132,
1.05650175
],
[
-0.18612944,
-1.63684838,
0.18166446
],
[
-0.51273866,
-1.0797929,
-2.09665604
],
[
-0.35933715,
1.35280002,
-1.18215127
],
[
0.52785082,
2.79649925,
2.16777675
],
[
-0.3989528,
3.11914625,
0.64232704
],
[
1.31645193,
3.06230848,
0.64272682
],
[
-0.03003365,
-1.1857938,
1.10493994
],
[
-0.6817476,
-0.12717052,
-2.60125832
],
[
-1.35978088,
-1.76370761,
-2.22859463
],
[
0.35509895,
-1.57973861,
-2.44754482
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_53"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4965391469989690148153116
|
4965391469989690148153116828034321621664754858883118119860234181321027091103854281257982480697026739591221419472126575548727706383724744302089235698031229
| 2025-04-16T16:33:13
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.511035
|
[
[
0.292744,
0.63836817,
3.23515244
],
[
2.0035721,
1.38878048,
1.41344996
],
[
-2.33410397,
-0.56648831,
-1.3714656
],
[
-0.00422458,
-0.72926034,
0.05280642
],
[
0.11764898,
-1.82057692,
-1.81972926
],
[
0.28648883,
0.19378475,
-2.51145685
],
[
-0.56188821,
-1.51165641,
1.26980748
],
[
0.08561769,
-0.31043071,
0.19616666
],
[
-0.60609966,
0.92786685,
2.08503318
],
[
-0.04448925,
-0.00717619,
0.06493766
],
[
-0.26378348,
0.01562197,
-0.3534251
],
[
0.51370194,
0.46884597,
-0.29970312
],
[
-0.10702743,
-0.04900955,
-0.42162637
],
[
0.16928628,
0.11069618,
-0.86393858
],
[
0.45255676,
1.25063403,
-0.67600891
]
] |
[] | null | null | null | null | null | null | 3.310502
| 1.574867
| null |
CO_1552545412514397367047498
|
1552545412514397367047498178274132570792223168700123223804113337949120406117860911839576376827921226264930277741289227925907024562868987189193147728329868
|
4100640143789582876059443612816314607838038366349912245260360467547610860105314438248683017355143711066341144597781138545901446090060224860412864485786710
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
1.03516199,
0.88196344,
0.2698662
],
[
0.01742948,
0.0439428,
0.84619571
],
[
-0.85204081,
-0.5951069,
0.08124689
],
[
-0.92485914,
-0.44149343,
-1.23865316
],
[
-1.90681359,
-1.40920378,
0.70970842
],
[
1.20142056,
1.02938217,
-0.92444596
],
[
1.87703722,
1.63237773,
1.32957527
],
[
-0.10691615,
0.05789293,
1.93074369
],
[
-2.24881985,
-1.00305112,
1.60924576
],
[
-1.50969147,
-2.42720254,
0.91437688
],
[
-2.7690838,
-1.54869238,
0.04895286
],
[
-0.12224541,
0.11002891,
-1.45500482
],
[
2.70917391,
0.98970226,
1.71760453
],
[
1.29189758,
1.80486684,
2.28759393
],
[
2.32575366,
2.53857718,
0.99396309
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_109"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1010291634551205102890397
|
10102916345512051028903973729078338295844833814273779861433581998683829804515253429359375395765285002167520895421439783516749954865075440790876945203339330
| 2025-04-16T15:41:29
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.422177
|
[
[
-0.77576194,
3.63465571,
-0.24906113
],
[
1.01621599,
-3.97972627,
0.54521279
],
[
0.78604023,
1.33224561,
0.14570108
],
[
-2.62812266,
0.45928668,
-0.1488908
],
[
0.94078646,
-0.55170999,
-0.20022121
],
[
1.25277753,
0.54500955,
0.13816836
],
[
-3.23797602,
0.44424643,
-0.76668341
],
[
0.03256947,
0.07694735,
-0.13239072
],
[
0.31438058,
-0.27520675,
0.3027168
],
[
0.64512556,
-0.27617336,
-0.00425568
],
[
-0.82603822,
-0.38761615,
-0.05819051
],
[
0.14544073,
-0.94005337,
-0.20748944
],
[
1.57509887,
-0.61599856,
0.3346609
],
[
0.19886619,
0.39858669,
-0.05244359
],
[
0.56059724,
0.13550644,
0.35316656
]
] |
[] | null | null | null | null | null | null | 4.143449
| 1.602947
| null |
CO_6042900055455461014739169
|
6042900055455461014739169362514595401640380206430826859284406935068574145992417445686831404505265264387024931715913984776306718519155146617792481809304003
|
5504752421864652704931445092092319921814915215763564717241475700964641980271773148867277501386520863517742113898503544236402605967310279970404037022036418
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.4953122,
1.24927834,
0.14137066
],
[
0.82111238,
-0.01631076,
0.25044575
],
[
-0.15462703,
-1.10553295,
0.16453588
],
[
-1.33496939,
-0.82806239,
0.05045466
],
[
0.28887784,
-2.4990149,
0.19592755
],
[
-0.76488042,
1.74735108,
0.00781354
],
[
1.58808599,
2.31593954,
0.08927646
],
[
1.87671893,
-0.28346424,
0.41032787
],
[
0.60385404,
-2.74584794,
1.21658156
],
[
1.13008058,
-2.581385,
-0.50040565
],
[
-0.46535787,
-3.19287578,
-0.14628717
],
[
-1.4250641,
1.03129717,
0.14142989
],
[
2.48684786,
2.0250083,
0.56390072
],
[
1.15091174,
3.16523,
0.64308475
],
[
1.63440323,
2.60081384,
-0.99004051
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_162"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4450782455246404613271219
|
4450782455246404613271219340305516535101021860139234545793038027887613013378720318786958209784634511006451760171840202274504787471812355802895913238064684
| 2025-04-16T21:13:40
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.252144
|
[
[
1.74742274,
0.91201586,
-2.44525185
],
[
1.40471818,
3.18387086,
-0.89214308
],
[
-1.95580405,
-4.07425579,
0.59832178
],
[
-0.28130552,
1.41924195,
0.49858637
],
[
0.05007116,
0.96836011,
1.68220892
],
[
-1.20513255,
-0.30799675,
-0.11997677
],
[
-1.18529715,
0.15870684,
1.91825219
],
[
-0.28562299,
-0.6119356,
0.49242721
],
[
0.16882077,
-0.8495705,
-0.07816133
],
[
-0.17074894,
-0.04729815,
-0.15296069
],
[
0.16093184,
-0.14440756,
-0.20166746
],
[
0.83597997,
-0.18555958,
-0.28217936
],
[
0.68566535,
-0.47074239,
0.42244408
],
[
0.34515829,
-0.47987954,
-0.70340921
],
[
-0.31485709,
0.52945023,
-0.73649082
]
] |
[] | null | null | null | null | null | null | 4.558807
| 1.614859
| null |
CO_1042518158145888841031357
|
10425181581458888410313574454267818589742379640274387804579070058210636384521486214301447642007495901789666516725801719324134805451832987309047494813666791
|
9851033077390771670198775728049952474998021094368806483848633073624750307074338452636012086581528819315408633196831009883435042720344016421438934736056443
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.43628625,
0.93941698,
-0.69069848
],
[
0.64332183,
0.48545888,
0.64281413
],
[
-0.18738903,
-0.41491502,
1.12335996
],
[
-1.0532547,
-1.16617227,
0.36897474
],
[
-0.15323088,
-0.98564685,
2.47152825
],
[
-0.43730501,
0.52634677,
-1.46040587
],
[
1.49700597,
1.9197343,
-1.32381413
],
[
1.39610013,
1.09124643,
1.18155776
],
[
-0.07315265,
-2.06461646,
2.43719277
],
[
-1.10313247,
-0.77271006,
3.00676739
],
[
0.62838059,
-0.54670993,
3.12431532
],
[
-1.33793537,
-0.59251944,
-0.40750718
],
[
0.95899566,
2.90138274,
-1.51878526
],
[
1.77546853,
1.55425463,
-2.30164455
],
[
2.36365879,
1.9640858,
-0.60375963
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_1"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1013589943968380140224358
|
10135899439683801402243585662643740674736809272231601025262076215112885481823019313423294217741943688148617043319870644508644670068427481502485405401833636
| 2025-04-16T15:40:54
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.469181
|
[
[
0.97957006,
-1.7771953,
-0.79322371
],
[
0.03270399,
-2.16171173,
-1.3983682
],
[
0.07909024,
-1.7918837,
-0.44335419
],
[
1.01937651,
2.38077715,
1.69730794
],
[
1.08160933,
1.76795999,
-0.91384639
],
[
-0.12017148,
2.03363083,
1.11718195
],
[
0.48214087,
-1.06383081,
0.56153126
],
[
-0.60475871,
1.65470075,
0.96109935
],
[
-0.65872178,
-0.5233851,
-0.05401963
],
[
0.33361092,
-0.88034492,
0.67153765
],
[
-0.11120964,
-0.00300002,
0.38861692
],
[
-1.83458195,
-0.87509283,
-0.95264307
],
[
-0.63688543,
0.5349356,
-1.06697706
],
[
-0.00829244,
0.62626159,
0.79999854
],
[
-0.03348049,
0.07817851,
-0.57484134
]
] |
[] | null | null | null | null | null | null | 3.096463
| 1.679161
| null |
CO_1196857068118692985532939
|
11968570681186929855329393444239325407199727779713194501955155371478446342167362814221306148189895190958842471700465694965517366744367499658729689857137531
|
12886889799735190626135257315945711176018216087385409169358040688270497187936734701253073215281754224211701910887159603334326153045181308698465109939007432
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.12074424,
-0.04776809,
-0.2466035
],
[
-0.17410595,
0.86938705,
0.39277797
],
[
1.1621675,
0.5651481,
0.52698477
],
[
1.72161166,
-0.56621628,
-0.01344444
],
[
2.02023015,
1.34477405,
1.4341057
],
[
-0.7678865,
-1.15815671,
-0.79602885
],
[
-2.57235776,
0.35390217,
-0.33317167
],
[
-0.54849939,
1.7891843,
0.72852132
],
[
2.67343071,
2.1286682,
0.91932954
],
[
2.7890921,
0.75947986,
1.91358818
],
[
1.41383747,
1.91851985,
2.14194976
],
[
1.03785235,
-1.00860205,
-0.51884861
],
[
-2.566591,
1.03023255,
-1.17166785
],
[
-2.96907927,
0.88406501,
0.52209019
],
[
-3.18735841,
-0.55681057,
-0.43855742
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_450"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1014660096446787592369360
|
10146600964467875923693602533554400561716513494950858840337336055494259223880101957421393691656872358234416276697636699759129770953332045212820373628377765
| 2025-04-16T17:31:20
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.716642
|
[
[
-0.10058057,
-2.41907103,
1.83852476
],
[
-0.1861263,
0.71394484,
-0.44285094
],
[
-0.18163208,
0.72681446,
1.40975701
],
[
0.37105256,
-0.15366836,
-1.49747357
],
[
-1.30292027,
-0.65243208,
-0.10159102
],
[
0.31442468,
-0.00839497,
-1.10617965
],
[
0.60125184,
1.04838107,
0.92239204
],
[
0.10236333,
0.00697179,
-0.7447212
],
[
0.49152207,
-0.05864735,
-0.33266518
],
[
-0.30942903,
-0.1792702,
0.30556588
],
[
0.76472868,
1.02810884,
0.52393087
],
[
-0.29753453,
0.44750767,
0.12510667
],
[
-0.29616994,
-0.19876361,
-0.42809605
],
[
-0.09710581,
-0.06259074,
-0.06001344
],
[
0.12615537,
-0.23889031,
-0.41168619
]
] |
[] | null | null | null | null | null | null | 3.040098
| 1.074195
| null |
CO_3955567995102098313568261
|
3955567995102098313568261151477211745574240288858398795744273958992744319362935814736171906222643274350344742295023224325280014628063118101449394658852085
|
11111767487159282811892851252318976904957275672439755654292626858983977620773755119517072938112691604366030365067306902222933541698310069074665576121071061
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.63620101,
-0.87608885,
-0.01583666
],
[
0.03756738,
0.12980233,
-0.69146817
],
[
-0.57827285,
1.21024093,
-0.00090952
],
[
-0.8203188,
1.18032759,
1.25839562
],
[
-0.76582231,
2.51871049,
-0.74958259
],
[
0.53821984,
-0.98864683,
1.32743959
],
[
1.32975277,
-2.06063661,
-0.66252014
],
[
0.14746714,
0.1870294,
-1.76219511
],
[
-1.7916855,
2.91836642,
-0.51654141
],
[
-0.52886144,
2.50289071,
-1.8395362
],
[
-0.05985574,
3.1722991,
-0.2754596
],
[
-0.02982715,
-0.19349657,
1.6008063
],
[
0.66857075,
-2.61129565,
-1.33065045
],
[
1.71415579,
-2.72116581,
0.13728517
],
[
2.20114806,
-1.64852587,
-1.1989731
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_483"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1014369231570912195928211
|
10143692315709121959282111360123173660395889382780577814147790194660445809239157569628402982319797016867482881857777458581265419840336261314603105145953839
| 2025-04-16T16:10:44
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.299129
|
[
[
0.95166633,
-0.67265973,
-0.95586186
],
[
-0.29546972,
-1.39390827,
-0.07361518
],
[
0.87680966,
1.33720955,
-0.09690245
],
[
-0.39554585,
-1.1211862,
-0.41769265
],
[
1.30287134,
0.36606163,
-1.2744113
],
[
-0.4125369,
-1.67573701,
-1.19022988
],
[
-2.98063898,
-0.81647126,
0.45884866
],
[
-0.9111786,
0.66672534,
0.60684639
],
[
0.64052921,
-0.11289156,
1.07821741
],
[
-0.20499469,
1.57055758,
0.11600113
],
[
-0.80743321,
-0.28972583,
0.84970153
],
[
0.12738771,
2.0280795,
1.57100277
],
[
0.19665306,
0.79392299,
-1.37038788
],
[
0.33087896,
0.05334043,
0.2087276
],
[
1.58100167,
-0.73331715,
0.48975571
]
] |
[] | null | null | null | null | null | null | 3.12432
| 1.638797
| null |
CO_1028348473039929185680801
|
10283484730399291856808010731498930587856460726450643737135600633672391051423109558656462752693373717985686873138058668362453747776031379226452185647979588
|
1027351648126247751606950190001464247897298898314393004881662831779720129663412769044935176187610175464683139050454773937555537885743365335825267523903742
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.35028551,
-0.77833571,
-0.45331653
],
[
0.69919583,
0.10391376,
-0.32801812
],
[
0.55272853,
1.10143142,
0.66221186
],
[
-0.45352057,
1.39588874,
1.35670822
],
[
1.7177585,
2.00709874,
0.76489051
],
[
-1.49161902,
-0.68725233,
0.18934039
],
[
-0.18113513,
-1.91651477,
-1.39066865
],
[
1.65954448,
-0.16343074,
-0.86859687
],
[
2.21163528,
1.90835092,
1.71358035
],
[
1.23730647,
2.96214849,
0.76009927
],
[
2.48647053,
1.99327983,
-0.08383878
],
[
-1.41893534,
0.11528942,
0.71421847
],
[
-0.22328507,
-1.62725536,
-2.41829875
],
[
-1.08146386,
-2.5810212,
-1.31807342
],
[
0.67400183,
-2.52812826,
-1.26822074
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_408"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4480287514507145128515360
|
4480287514507145128515360458714979898400889590744469690580905036661924437264384055668557866174392768233124580010288398694751132364827263140553607867193577
| 2025-04-16T17:49:42
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.312782
|
[
[
-0.58495982,
-0.44538062,
-0.99307064
],
[
1.90517424,
-0.42906581,
-0.86628031
],
[
-0.14686384,
-1.48760068,
-2.74752293
],
[
0.8786261,
1.57030882,
1.86578477
],
[
-2.3441573,
-0.18813058,
1.14173959
],
[
-1.97462948,
0.33622987,
2.10481689
],
[
-0.03921694,
-0.55518595,
2.74748902
],
[
-0.37135405,
0.04219204,
-0.34730735
],
[
0.98410284,
-0.28295577,
0.41266453
],
[
-0.04065122,
0.03153501,
-0.33342357
],
[
0.2439623,
0.59095523,
-0.19502133
],
[
2.38805154,
0.563615,
-0.85344289
],
[
-1.09117604,
0.81656601,
-1.89359505
],
[
-0.37545529,
0.24352411,
-0.14243304
],
[
0.56854697,
-0.80660667,
0.09960232
]
] |
[] | null | null | null | null | null | null | 3.127844
| 1.761829
| null |
CO_6178162145067109122879921
|
6178162145067109122879921498548629163491854475086074349415486284332254072102103246269167435687172465283968212797501069748318707998022212062342635488939223
|
10462047259797333540195739487506849421560196116989796087797387638403243656086362227855059731881174805973271919755327218373974979557504555461025258107746147
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.0276788,
0.03694326,
0.60807848
],
[
-0.29501656,
-0.19501337,
-0.50944859
],
[
1.10840405,
0.23589377,
-0.53684191
],
[
1.57886578,
0.96886809,
0.30888366
],
[
2.09933735,
-0.25343351,
-1.70483652
],
[
-0.59106845,
0.72394072,
1.61830863
],
[
-2.3926141,
-0.46960306,
0.79140338
],
[
-0.61418921,
-0.94049063,
-1.23667218
],
[
2.94810879,
-0.65403712,
-1.17598522
],
[
2.41638793,
0.6207074,
-2.29054605
],
[
1.6297246,
-1.09591585,
-2.27412642
],
[
0.25776026,
1.11041283,
1.42885354
],
[
-3.13113753,
-0.3977602,
0.04905124
],
[
-2.74630124,
-0.01826608,
1.73793483
],
[
-2.46235501,
-1.5331478,
1.03311855
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_137"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1051814772793945687587756
|
10518147727939456875877562402006373103860868680958861362789301490774471752337377194909216864253118593845416539136971040609907618938696580284643974723509024
| 2025-04-16T16:07:30
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.473544
|
[
[
-0.37062188,
1.66451435,
-0.51016222
],
[
0.12027681,
-0.70915838,
2.02219089
],
[
0.74291245,
-1.57077095,
-1.8252975
],
[
-0.33404429,
1.31845521,
1.00321129
],
[
0.78435467,
0.84616042,
-1.8284226
],
[
-0.10802179,
0.65407056,
-0.65985229
],
[
-0.67310712,
-0.6198918,
1.43792468
],
[
0.39606147,
-1.45048259,
-0.64593384
],
[
0.59910499,
0.59202339,
2.16588594
],
[
-0.95378139,
0.14176999,
0.11712222
],
[
-0.84999814,
-1.31845654,
0.14187711
],
[
0.25576245,
-0.46056448,
0.15588592
],
[
-0.70897169,
1.78516599,
-0.87543175
],
[
-0.02384066,
-0.60253452,
-0.32429881
],
[
1.12391412,
-0.27030064,
-0.37469904
]
] |
[] | null | null | null | null | null | null | 2.520109
| 1.600343
| null |
CO_1190928732440950383701441
|
11909287324409503837014410862732593321778422340459784721542838679382877449908156723717837596784777497225445262751996847504921862109125060430080682342985847
|
5435567879436510852968835476102070845930410848287284494574682313672940606609507074530395873346813077421828606957135519072617323940733571933667659482608587
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.01912535,
0.50990621,
-1.00539327
],
[
0.13576522,
-0.54656912,
-0.20194353
],
[
0.22203713,
-0.40738206,
1.25766884
],
[
-0.09798503,
0.62583462,
1.83343942
],
[
0.80839074,
-1.6221172,
1.97919587
],
[
-0.27103425,
1.71240077,
-0.48507289
],
[
0.02579336,
0.4756357,
-2.50776468
],
[
0.28588244,
-1.50285695,
-0.62581221
],
[
1.14577428,
-1.28189116,
2.91086497
],
[
1.7070209,
-2.06924917,
1.45198326
],
[
-0.00058928,
-2.3027835,
2.12339829
],
[
-0.38061593,
1.62585038,
0.51181801
],
[
-0.42052792,
1.38456408,
-2.79627036
],
[
-0.6387224,
-0.31685302,
-2.85401761
],
[
1.00700716,
0.41069879,
-2.93531294
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_173"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1052726370731278059002862
|
10527263707312780590028625870832828202438982047135694906537242086045546218341102024352164109676359273352337090377564748686947333260356756104845142246651890
| 2025-04-17T17:35:57
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.179252
|
[
[
-0.40981325,
-1.18697308,
1.96822225
],
[
-0.12611103,
0.10927026,
-2.75733694
],
[
2.41073535,
-0.12830734,
2.35018373
],
[
-2.54770473,
0.08045582,
-0.35506946
],
[
0.06260974,
2.28084122,
0.90772188
],
[
-0.73901115,
0.17552723,
-1.307976
],
[
-1.52556412,
-1.4903595,
-1.51471144
],
[
0.38590968,
0.04660027,
0.18681448
],
[
0.45148284,
0.33306822,
-0.21229035
],
[
-0.57443517,
0.93853055,
-1.19979383
],
[
1.03327263,
-3.28919799,
-1.48907055
],
[
0.17149361,
0.50938856,
1.30721023
],
[
-0.32167087,
1.50174291,
2.5395874
],
[
1.72086364,
-0.22407275,
-0.30851752
],
[
0.00794284,
0.34348561,
-0.11497389
]
] |
[] | null | null | null | null | null | null | 3.755504
| 2.036312
| null |
CO_7629156719904983490836882
|
7629156719904983490836882127774344814780643716356836464576976255306966419482118431009516420187235595332010683602635499736849247929001498407806188977581607
|
3711270004161548082920534875004460142654630659305785783936951094054474307009573169110362258707979235793143881968037375513382008832908300471975488754800785
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.09104855,
-0.28607331,
1.24676381
],
[
0.85196311,
0.02852388,
0.19336043
],
[
0.18912113,
0.6066997,
-0.99982755
],
[
-0.93775707,
1.07555236,
-0.94292145
],
[
1.11745916,
0.78257948,
-2.10901022
],
[
-1.19201428,
-0.00605359,
1.33294219
],
[
0.64162594,
-1.04849312,
2.40728981
],
[
1.84802597,
-0.39326094,
0.07085924
],
[
2.01249093,
1.20344578,
-1.63734492
],
[
0.74862106,
1.40657493,
-2.88323941
],
[
1.38937356,
-0.13370776,
-2.46290882
],
[
-1.41803276,
0.31631935,
0.33525505
],
[
0.50666796,
-0.48284753,
3.26376259
],
[
1.65812994,
-1.3244723,
2.31044837
],
[
0.06541465,
-1.99735218,
2.56247699
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_254"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4552959242635225347735320
|
4552959242635225347735320937602882750280532697323350937850733579213285654544748425849356040517225477095065427798914096789310918338230449166406393905550765
| 2025-04-16T17:16:57
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.573961
|
[
[
-0.11012476,
-0.73944462,
-0.54537642
],
[
1.28412046,
0.32800091,
0.85759079
],
[
-1.5946611,
0.01453876,
1.26413235
],
[
-0.04835372,
-0.22242174,
0.50141218
],
[
2.32585824,
-0.47885263,
-0.30661248
],
[
1.79167036,
0.62806648,
-0.15280709
],
[
0.10201761,
-2.0000881,
0.24904493
],
[
0.20871802,
0.18818626,
-1.18961296
],
[
-0.65371281,
0.05771902,
-0.57690306
],
[
-1.47565523,
0.65310105,
0.47572682
],
[
-0.44995241,
-0.3964002,
-0.5622608
],
[
-1.31107164,
-0.32809249,
-0.45896302
],
[
-0.3942564,
0.18612362,
0.00789776
],
[
0.53031962,
2.37010709,
0.93942621
],
[
-0.20491623,
-0.26054341,
-0.50269521
]
] |
[] | null | null | null | null | null | null | 2.604068
| 1.405129
| null |
CO_5981024409661482424941602
|
5981024409661482424941602208401344207199149259317551209974779752669942404852799751475710327453176245966267765307379810694219097621136526325879845379892640
|
3361770535323478208458872863766211838104453572412876940154005804124272925051299621269269790342395946610308757436678689505906222642485977131477815902393427
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
1.24722066,
0.42495707,
0.35095571
],
[
0.28156909,
0.25051074,
-0.63774223
],
[
-1.01865223,
-0.12138452,
-0.2879995
],
[
-1.3035929,
-0.41911799,
0.90223717
],
[
-2.15261175,
-0.07025481,
-1.27638933
],
[
1.01123195,
0.18484604,
1.6327552
],
[
2.63383218,
0.81195437,
-0.06800306
],
[
0.55743016,
0.50892143,
-1.63402612
],
[
-1.76202072,
0.54069008,
-2.10042298
],
[
-2.98938119,
0.30913751,
-0.74933001
],
[
-2.29967762,
-1.11823197,
-1.54569163
],
[
0.07347201,
-0.12993349,
1.70870425
],
[
3.42427192,
0.16861856,
0.39890403
],
[
2.84691668,
1.80369958,
0.18194768
],
[
2.77628018,
0.7729136,
-1.14920197
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_160"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4557108494742928129466479
|
4557108494742928129466479309779685484941381295741131770528738778193266585375995690231664674215346925384498872396981943177509370013395728885479864654369425
| 2025-04-16T15:42:57
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.370603
|
[
[
-0.59068109,
2.59710243,
0.77346037
],
[
0.20030112,
-1.4056067,
-0.24155098
],
[
0.6458044,
-1.4805731,
1.76585402
],
[
-0.58866908,
0.1053962,
-1.71059519
],
[
1.26706997,
1.74337335,
-1.039438
],
[
-1.0388893,
1.28702958,
-0.13066666
],
[
0.06458782,
0.58416949,
-3.07864031
],
[
0.191276,
0.30310339,
0.399188
],
[
0.76664177,
-0.23214953,
0.14173201
],
[
-1.61065731,
-0.67411564,
1.18612402
],
[
-0.19498651,
-0.35573725,
-0.70281701
],
[
1.01605246,
-1.3567441,
-0.34075535
],
[
0.9280891,
-0.01249351,
2.02293292
],
[
-1.00848909,
-0.03441059,
0.37721224
],
[
-0.04745027,
-1.06834401,
0.57795992
]
] |
[] | null | null | null | null | null | null | 3.134239
| 1.741659
| null |
CO_5504176812160000042743784
|
5504176812160000042743784725295311652428106397277610221458250658711539922004213108409805366929513477881276525266266800591580257594380381903796342844659583
|
5141872149481107376468013161315086857957002876163330486219970430648757346490845186983757403282822894241118173840495112735032301319508781061978900497607272
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.42478573,
1.2084635,
0.43887997
],
[
0.42233642,
0.26302321,
0.89031372
],
[
0.66723108,
-0.84484564,
-0.00038395
],
[
0.40394075,
-0.82776198,
-1.19612039
],
[
1.22838241,
-2.16727316,
0.58766142
],
[
-0.94147371,
1.30352324,
-0.76574331
],
[
-0.87198828,
2.40110155,
1.27418694
],
[
0.67328917,
0.15164391,
1.9407582
],
[
1.39413129,
-2.76832119,
-0.3217175
],
[
0.53160583,
-2.72202199,
1.15485883
],
[
2.09758614,
-1.95957498,
1.27734918
],
[
-0.73189709,
0.5570149,
-1.34129185
],
[
-0.39054815,
2.50452168,
2.19728996
],
[
-1.94785065,
2.35615496,
1.35551377
],
[
-0.69157487,
3.36491795,
0.66576333
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_42"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1054144711582629216521671
|
10541447115826292165216715208694045769103262880584649775481016408471568759987797475194159315811066730209379583259118735574129749442804956774849415641386277
| 2025-04-16T21:12:08
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.295899
|
[
[
0.64352652,
-1.64434735,
-0.58534821
],
[
-2.27751596,
1.28791231,
1.39125122
],
[
0.50359724,
-0.0542125,
-1.85822272
],
[
-0.14983219,
-1.12527795,
0.65560539
],
[
1.12621667,
0.50846492,
-2.63403046
],
[
-1.66240717,
-0.30672402,
0.90175202
],
[
1.78549875,
1.47175667,
0.61030873
],
[
0.71552532,
0.02941967,
-0.275276
],
[
-0.34767496,
1.10663963,
3.11060419
],
[
-0.37706268,
-0.56407194,
-0.4144808
],
[
-0.28933289,
-0.3825801,
0.55721641
],
[
1.59971495,
1.0800185,
-0.9270635
],
[
0.28559972,
-0.16029894,
0.23609439
],
[
-1.07849064,
-1.39870966,
-0.45918589
],
[
-0.47736269,
0.15201075,
-0.30922476
]
] |
[] | null | null | null | null | null | null | 3.319848
| 1.723668
| null |
CO_6658176574230092674568332
|
6658176574230092674568332679954126072199968746991581910146130632201906769347041620278696289647329747776990753286492515361508993413625245069644649645886428
|
6810081313603713670784025361051843764417607942356372225404586122943220661560503561841024874713548255656724331074873766224505854736756992339441185909639839
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
1.0686424,
-0.32441232,
-0.26744104
],
[
0.48084842,
0.84467633,
0.03424454
],
[
-0.8897467,
0.88426217,
0.60787957
],
[
-1.53948389,
-0.13305948,
0.86802111
],
[
-1.58500465,
2.21495387,
0.60402837
],
[
0.56736335,
-1.54487614,
-0.03358018
],
[
2.39592474,
-0.44367868,
-0.93427443
],
[
0.86909312,
1.83842244,
-0.17574617
],
[
-1.77768901,
2.49852262,
1.57479526
],
[
-2.57952302,
2.22322142,
0.1491608
],
[
-0.98713362,
3.0060505,
0.06360251
],
[
-0.37326768,
-1.53419179,
0.44884652
],
[
2.8360093,
-1.40348179,
-0.63139501
],
[
3.10690104,
0.43913611,
-0.61897872
],
[
2.41833066,
-0.47326842,
-2.03499223
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_96"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1054497241268678193541386
|
10544972412686781935413864935141551426466208705264704042174678471621133884701861926416066921212400428383005247160573111688231099939832429965100991256488736
| 2025-04-16T21:38:17
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.383915
|
[
[
-0.99755849,
-1.08330126,
1.12399776
],
[
2.46699318,
2.43244453,
0.64048876
],
[
0.25218907,
0.59292086,
-2.2163733
],
[
0.13001646,
-0.32275046,
0.61832416
],
[
0.7657426,
1.58780843,
1.65927702
],
[
-0.35653972,
-1.80854343,
1.45554001
],
[
-0.55308008,
-1.51528393,
0.37407765
],
[
-2.38263498,
-0.92842137,
-2.10615959
],
[
0.17832456,
-0.39672457,
-0.15847104
],
[
-0.9673663,
-1.20919921,
-1.10272516
],
[
0.02163072,
0.14619332,
0.22134202
],
[
0.60435362,
1.66239154,
-0.83534711
],
[
0.72673675,
-0.15504594,
0.27085139
],
[
-0.61957184,
0.37300367,
-0.19933819
],
[
0.73076444,
0.62450783,
0.25451563
]
] |
[] | null | null | null | null | null | null | 3.523218
| 1.683566
| null |
CO_1451254080688917716683495
|
1451254080688917716683495751849690632987090723112826543639840280297282017907538143024721292247516029023975233275381925751264312273667580789784211065667384
|
11681754481515940849263919474397758330479614641889605540243014180396075462193665081323931787059562278083973815452509933302155547492504889922392392462275916
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.25062504,
-0.83088831,
0.69516077
],
[
-0.44556858,
-0.14738957,
-0.43814093
],
[
0.28195266,
1.08425483,
-0.57964089
],
[
1.1397427,
1.53762338,
0.2042477
],
[
0.0557664,
1.88735197,
-1.87864732
],
[
0.67223718,
-0.51716852,
1.57001683
],
[
-1.23098794,
-1.8637993,
1.12444484
],
[
-1.17451732,
-0.34832983,
-1.12135532
],
[
-0.61689634,
2.76377738,
-1.66441818
],
[
-0.25810792,
1.38978183,
-2.75949444
],
[
1.0361652,
2.32648873,
-2.1548503
],
[
1.15665619,
0.2654947,
1.25698572
],
[
-2.18249882,
-1.37450474,
1.48862648
],
[
-0.74273322,
-2.51227778,
1.90750401
],
[
-1.64256209,
-2.55403309,
0.3205347
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_385"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1017500219638186706530020
|
10175002196381867065300204601034141730727272283697097305714758080736811859588207553247996388437587873895968320385708073510928387397787722950971943913566552
| 2025-04-16T21:09:01
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.529425
|
[
[
2.07458667,
-0.54551358,
1.87579718
],
[
-0.88661904,
0.57888807,
-0.40442817
],
[
-2.10970601,
-1.34311929,
-1.13450367
],
[
0.82328466,
0.08249481,
-0.1382707
],
[
1.285082,
1.43906333,
0.2889016
],
[
-0.5435272,
-0.15857497,
-0.41916559
],
[
-2.16773043,
0.52346475,
-0.55619497
],
[
0.97621087,
-0.04366997,
0.18362556
],
[
0.51324302,
0.22520815,
-1.30590234
],
[
-0.65038087,
0.15802957,
0.20366486
],
[
-0.55315221,
-0.99480014,
1.00930932
],
[
-0.10898651,
0.56658457,
-0.19974781
],
[
0.10402942,
-0.18016755,
0.17028653
],
[
0.46664537,
-0.30094763,
0.23301346
],
[
0.77702027,
-0.00694012,
0.19361476
]
] |
[] | null | null | null | null | null | null | 2.849581
| 1.296036
| null |
CO_3665707704291003782277765
|
3665707704291003782277765645778274443102140572173807434637587075575153054858096598532553085525947754253401292291710954605642679372269626209290362347489428
|
11511494152649016716260104149048551654014053815740722458880545092032224413890299932897392327717487726751451423074407566646285345580120225312036395491793700
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.58553227,
0.04988927,
1.1479149
],
[
-0.62825074,
-0.06398466,
0.54578931
],
[
-0.67959786,
0.30087066,
-0.83932676
],
[
0.26304862,
0.70123123,
-1.5359229
],
[
-2.08106425,
0.07508914,
-1.48519187
],
[
1.72843636,
0.33423766,
0.51837981
],
[
0.89422923,
-0.27369784,
2.60122667
],
[
-1.6219646,
-0.277696,
1.01563
],
[
-2.06206245,
0.04884514,
-2.55646409
],
[
-2.63954957,
0.980334,
-1.21915508
],
[
-2.60305329,
-0.8201288,
-1.22218644
],
[
1.47379101,
0.39556525,
-0.46129594
],
[
1.62549918,
0.45311829,
2.99236626
],
[
1.22364781,
-1.31721089,
2.63450569
],
[
-0.10320025,
-0.21767302,
3.12534994
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_430"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1056168228625124474579436
|
10561682286251244745794361953563573262815178979549825634523987142164912670494383509918025097083683886562719697755272020161479384754743329475715246524550334
| 2025-04-16T18:22:11
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.287022
|
[
[
-0.23091778,
2.36318372,
-5.34303802
],
[
0.70877374,
-3.32879968,
2.96076245
],
[
-0.58821407,
-0.59966771,
0.44878061
],
[
-0.01008746,
0.9540791,
-0.36351077
],
[
0.56932982,
0.14856264,
-0.80947161
],
[
-0.03189708,
-0.19433215,
-0.45565771
],
[
0.88115024,
-0.22473353,
1.13136965
],
[
-0.13174588,
0.15071641,
1.70155906
],
[
-0.46768249,
0.71022961,
0.82048409
],
[
0.08036898,
-0.35544937,
0.26826979
],
[
0.23011185,
0.01552269,
-0.08943557
],
[
0.06733187,
-0.28550755,
0.41498111
],
[
0.52031013,
0.12288323,
-1.10834319
],
[
-1.28001881,
-0.32245667,
-0.21528607
],
[
-0.31681304,
0.84576927,
0.63853618
]
] |
[] | null | null | null | null | null | null | 5.846881
| 1.537139
| null |
CO_1302924952340572328478688
|
13029249523405723284786883470162093468782362685869369629405094979308356968708604604334380004660870577043380893950163310259524846053078228574785012746213504
|
5386976555972606846646905833811360529991005898089365443580371888193329905189523527552392471974780474613456619785989908527162577199118214568278538647516743
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.01163548,
1.28926162,
-0.28753285
],
[
0.05004003,
0.63544997,
0.82925541
],
[
0.15373033,
-0.83232236,
0.82823268
],
[
0.19317878,
-1.53023417,
-0.2149046
],
[
0.19291936,
-1.64810389,
2.11568062
],
[
0.02739071,
0.71974359,
-1.4938415
],
[
-0.22978922,
2.76372652,
-0.45115665
],
[
0.13085319,
1.28959692,
1.66211726
],
[
-0.25976734,
-1.20862785,
2.98614184
],
[
1.27881861,
-1.74355877,
2.31145683
],
[
-0.26222668,
-2.64000343,
1.93248797
],
[
0.08949237,
-0.27525299,
-1.37071683
],
[
0.13788973,
3.09341635,
-1.40506571
],
[
0.34965154,
3.37535061,
0.31268437
],
[
-1.32458165,
2.79858085,
-0.55989437
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_308"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1018995754584819223968186
|
10189957545848192239681869547812351807315153353278479769080162101895380481966922416685505457639993803909819980664100698759145953094939263597841599725985680
| 2025-04-16T16:30:10
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.339339
|
[
[
-0.16008057,
2.58883605,
-2.32798813
],
[
-0.07175828,
-0.39850872,
0.39048408
],
[
-0.23706663,
2.18113723,
0.1515763
],
[
-0.28688481,
-0.45150885,
0.79805818
],
[
-1.63876377,
-1.00535651,
-0.87465047
],
[
-0.47190953,
-1.87413926,
1.72677452
],
[
-3.66244991,
0.17133733,
0.29517057
],
[
0.24456472,
-0.07123329,
-0.22292537
],
[
-0.12079127,
-0.38378458,
0.27662348
],
[
1.81408595,
-0.19802829,
0.70310466
],
[
0.20714032,
0.06903389,
-0.58105355
],
[
0.00148064,
-0.5245388,
-0.25535089
],
[
1.21845806,
2.55744125,
-0.3438232
],
[
-0.11368028,
-0.27355148,
0.79095605
],
[
3.27765536,
-2.38713598,
-0.52695622
]
] |
[] | null | null | null | null | null | null | 4.088903
| 1.824243
| null |
CO_5612617629058461315365630
|
5612617629058461315365630324975096392838963742385069842188538952757358838144284680529889228605331202401986519166800449577424525405175412047815415455970819
|
3248784328994189053225237585259077531471402051611378948619529245840412180185597568462621244638597889082638788537453303898899755008500474583204148534465201
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.6303263,
-0.34424331,
-0.85183515
],
[
0.32076864,
0.87075961,
-0.1198227
],
[
-0.31326526,
0.74866731,
1.10450878
],
[
-0.56000784,
-0.41907806,
1.61905463
],
[
-0.86106596,
2.00025439,
1.85531771
],
[
0.3899997,
-1.48746411,
-0.48797891
],
[
1.21445299,
-0.15847624,
-2.25070707
],
[
0.44464652,
1.87935715,
-0.52755889
],
[
-1.01175888,
1.79849535,
2.92408781
],
[
-1.93777059,
2.22717108,
1.41110433
],
[
-0.23507811,
2.90384904,
1.83319998
],
[
-0.19512006,
-1.07670181,
0.92484739
],
[
1.48841144,
0.82955131,
-2.39541879
],
[
0.54555577,
-0.37409192,
-3.1317599
],
[
1.97717751,
-0.82369309,
-2.28057548
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_185"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4632439100551938926020941
|
463243910055193892602094105979840721730973188189493591051613033448500078952422784288711557380956173707055464672271887845265253676201901117940836220970186
| 2025-04-16T16:25:53
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.031807
|
[
[
0.60240387,
-0.21690776,
2.39163614
],
[
2.1845242,
0.07090073,
-2.68381311
],
[
-2.39787595,
1.77257401,
1.61405754
],
[
0.67501212,
-0.4981597,
-0.29803823
],
[
-0.7456381,
-2.3735285,
-2.62279478
],
[
-2.06290466,
-0.75631002,
0.95227505
],
[
-0.2807386,
1.32305655,
-1.77656768
],
[
0.46239283,
-1.0376079,
-0.26130825
],
[
1.46000095,
0.87202699,
1.11066541
],
[
-0.16218654,
0.22930781,
1.08862375
],
[
-0.14672382,
0.42152575,
0.17080278
],
[
1.53098817,
1.28191252,
-1.21768216
],
[
-0.62200273,
-0.62257561,
0.31473226
],
[
-1.74392795,
0.6356344,
0.98287668
],
[
1.2466762,
-1.10184927,
0.23453458
]
] |
[] | null | null | null | null | null | null | 3.615061
| 2.020909
| null |
CO_5315638008649231849492169
|
5315638008649231849492169913797112369049959996814239920540361686319855962325914396291653728690709568592794931580471193827030935370953873247520771619443431
|
12294140029841888854246635472392298242892230263584453895313900277051058778978204921117943003975282108562341399491826708791729350652980911509783336233523062
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.96239335,
-0.25245769,
0.6888946
],
[
0.10568654,
-0.5443151,
-0.06847233
],
[
1.05391451,
0.45026427,
-0.62083928
],
[
0.70853821,
1.65828926,
-0.42218076
],
[
2.38415876,
0.17148758,
-1.21024448
],
[
-1.16192835,
0.93824103,
1.22858657
],
[
-1.75741718,
-1.38838483,
1.26679432
],
[
0.12330195,
-1.56059898,
-0.41326546
],
[
3.13549074,
0.36634272,
-0.49471643
],
[
2.57095822,
0.62770654,
-2.23408512
],
[
2.49683616,
-0.93387588,
-1.41661517
],
[
-0.63184455,
1.55414584,
0.72095982
],
[
-2.27445517,
-1.75990098,
0.36872766
],
[
-2.38293208,
-0.95589394,
1.99858992
],
[
-1.23804289,
-2.15220123,
1.79503088
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_354"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4632909625963858467045972
|
4632909625963858467045972264864181119608069089961050311121748990445103435662770369678151006185210142876220380081902306834492548574670412059504445670562214
| 2025-04-16T17:25:18
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.585676
|
[
[
-1.42673521,
-1.47003015,
-0.64017259
],
[
-0.26107094,
-1.59917275,
0.08220208
],
[
2.90965058,
-2.15218074,
-0.52075871
],
[
-1.03665325,
3.35521572,
0.22291771
],
[
-0.99419866,
0.7093752,
-0.03297317
],
[
-0.38807289,
0.74336208,
-0.09952949
],
[
1.64746482,
-0.32209869,
-0.06823209
],
[
-0.51509232,
1.12146759,
-0.04089064
],
[
0.26867201,
0.21579605,
0.8973088
],
[
0.07775292,
0.16027383,
-0.42958292
],
[
0.25279748,
-0.75416089,
0.21728658
],
[
0.35447979,
-0.67446626,
0.10641679
],
[
-0.15917411,
0.7883496,
-0.513375
],
[
-0.8954578,
0.17931148,
0.86306481
],
[
0.16563758,
-0.30104209,
-0.04368216
]
] |
[] | null | null | null | null | null | null | 3.656383
| 1.433472
| null |
CO_5865895097083333815319988
|
5865895097083333815319988537412054429157796453953841305518539059590349740917291108461922316307394161324808945546946624179449273222542422600048019689053332
|
504739704393997397787825512092330361837366130716170051229424036612056560690955029146913289023569466048909377302076939748615584899178617355564742622543876
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.79386893,
-0.44146351,
-0.32565044
],
[
0.3944926,
-0.55264052,
0.37262836
],
[
0.96844953,
0.67522106,
0.7767852
],
[
0.43049815,
1.73929064,
0.52037551
],
[
2.42721646,
0.65111095,
1.24631403
],
[
-1.41016506,
0.68378861,
-0.57384386
],
[
-1.57064309,
-1.61787346,
-0.95300332
],
[
0.88683431,
-1.56789995,
0.50500875
],
[
2.45057869,
1.20425344,
2.17960072
],
[
3.05189532,
1.2434275,
0.5667144
],
[
2.83875529,
-0.34297344,
1.34453694
],
[
-0.83509148,
1.45997188,
-0.16052282
],
[
-1.54078327,
-2.54611857,
-0.29537062
],
[
-0.9955434,
-1.88252337,
-1.91838731
],
[
-2.59794869,
-1.26039858,
-1.17371279
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_45"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1059828874785268259750733
|
10598288747852682597507336329057005083486470159951199814518577186899579922041824980429213556038107445798865772639281057843775090672999241355917312107730104
| 2025-04-16T18:34:37
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.464655
|
[
[
-0.55824347,
0.96592339,
-0.57119017
],
[
-0.09690338,
-0.47405616,
0.96385032
],
[
-0.7984946,
-0.09800208,
-0.88378383
],
[
-0.03334626,
0.34869576,
0.23685353
],
[
-0.21386066,
0.06575398,
0.3753496
],
[
-0.91597533,
-0.54932199,
-0.1786738
],
[
1.14422365,
0.31369756,
-1.25394051
],
[
0.37987722,
1.1395329,
-1.10765406
],
[
0.08161702,
-0.30425661,
-0.02680933
],
[
0.25015844,
-0.3170767,
0.05300085
],
[
0.92083525,
0.00900619,
0.45467963
],
[
0.78885722,
-0.60096492,
0.19598757
],
[
-1.02730259,
-0.44550018,
2.44795084
],
[
0.02687865,
0.11788952,
-0.42122925
],
[
0.05167884,
-0.17132066,
-0.28439138
]
] |
[] | null | null | null | null | null | null | 2.691892
| 1.003826
| null |
CO_8305319545393298340521572
|
8305319545393298340521572370667468498611104156359312889086598130729709269703710258070203690353034944249761250169712145403737989946680677185937765846199199
|
2731315658071910834085308101960610258009254672057252048613670569317066725873425500471074799279442429182290380723881604805158345059386215439525650041125476
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.03085306,
0.58492853,
-0.16714484
],
[
-0.3375826,
-0.50107461,
0.31344828
],
[
1.11129659,
-0.40423638,
0.44586932
],
[
1.79923763,
0.42472812,
-0.18450047
],
[
1.70860934,
-1.38272666,
1.38892518
],
[
-0.45812757,
1.73486557,
-0.58206463
],
[
-2.54318938,
0.66570043,
-0.20147088
],
[
-0.85261699,
-1.34553177,
0.90457564
],
[
1.95686482,
-2.32372085,
0.87768866
],
[
0.9776219,
-1.54840721,
2.20512348
],
[
2.59919359,
-0.90191841,
1.76801413
],
[
0.51978806,
1.62098865,
-0.61449871
],
[
-2.83533361,
0.44197556,
0.77380249
],
[
-3.00061211,
-0.13221232,
-0.81011364
],
[
-2.89655927,
1.68644777,
-0.43946894
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_46"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1060018877240535191758617
|
1060018877240535191758617353857325720867243522522650680214736470668659365449042265429831187074787588490197635095236178276224505831512309264323602412011060
| 2025-04-16T17:25:54
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.596224
|
[
[
-2.426493,
-0.28155732,
-2.10035638
],
[
-0.51015538,
-1.31099804,
-0.95669473
],
[
0.20780224,
-0.36664878,
0.77371975
],
[
1.59122666,
2.09796336,
-0.42437647
],
[
-0.35581169,
-0.47478485,
0.74545431
],
[
2.11058363,
0.96817883,
2.55590108
],
[
0.64811304,
-0.60308513,
-0.63292452
],
[
-0.17570639,
0.26674168,
0.12609467
],
[
0.18151631,
0.69541993,
-0.39212246
],
[
-0.65928868,
-0.11896191,
-0.85603057
],
[
0.47384406,
0.14624751,
-0.51497619
],
[
-0.63008627,
-0.79111939,
0.46215018
],
[
-0.33421053,
-0.09322251,
0.19081729
],
[
0.03505615,
0.05561319,
0.00995323
],
[
-0.15639015,
-0.18978658,
1.0133908
]
] |
[] | null | null | null | null | null | null | 3.453196
| 1.303103
| null |
CO_1190980604444972353724627
|
11909806044449723537246278887094874049984504148325683512167126937228062164891754549707709011059327660530539049267682442409419738408042038043732287099251685
|
4835451844949775231780344013867824778094980066156398191594714759732425527430408625232538227020255286913610411951539943128855734330052333514235799808413646
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.21844414,
-0.6647864,
1.02141457
],
[
-0.34839666,
-0.26404018,
-0.3576515
],
[
0.34801291,
0.80056327,
-0.84937352
],
[
1.14997864,
1.4417319,
-0.04807746
],
[
0.28308848,
1.35291765,
-2.21710347
],
[
0.55697107,
-0.11032609,
1.76861693
],
[
-1.22592181,
-1.68311878,
1.48288203
],
[
-0.93511067,
-0.8965155,
-1.04696274
],
[
0.24226394,
2.43245942,
-2.09555313
],
[
-0.6372696,
0.96991303,
-2.63050384
],
[
1.14880778,
0.9940309,
-2.77322087
],
[
1.24701835,
1.00637856,
0.84018669
],
[
-0.85367188,
-2.64669407,
1.06090759
],
[
-2.24290429,
-1.50013884,
1.09072392
],
[
-1.19509303,
-1.7240252,
2.55850461
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_188"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1019564808538043957939686
|
10195648085380439579396866057030807150539831472278622621275595853933662596404101486753702198082592298055321481115208401884515478257139833678394139024460316
| 2025-04-16T20:33:59
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.478674
|
[
[
0.61690203,
-1.44103473,
-1.80230028
],
[
0.1663551,
2.06742668,
-1.09797843
],
[
2.50603025,
-0.06234766,
0.44665101
],
[
-0.83491808,
-0.8498979,
0.59960917
],
[
0.27576208,
1.63756635,
0.63022369
],
[
-0.42861702,
-0.07705419,
0.78308258
],
[
-0.29592026,
-1.46908589,
1.34289087
],
[
-1.42526669,
-0.75694064,
0.23292144
],
[
0.87391197,
-1.01829984,
-0.3731174
],
[
-1.31805255,
-0.18669578,
0.6543779
],
[
-0.0132366,
-0.53065823,
-0.38083073
],
[
-0.3592825,
0.57518227,
-0.69627442
],
[
-0.71536986,
2.1853278,
-0.21203369
],
[
0.55947363,
0.16757713,
-0.60257228
],
[
0.3922285,
-0.24106534,
0.47535055
]
] |
[] | null | null | null | null | null | null | 2.546286
| 1.549464
| null |
CO_1270276938995497835941446
|
12702769389954978359414461282373759584907742725027562840911621552287314071085040153259040368507591498783074951989132336880983210487968187893524426397403218
|
10168244555018172774466696548653256860379239448815582184206040445267685028058128592696935955248937532772521709657129033054443351210987826868647034191624678
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.57716093,
0.7924348,
-0.70274298
],
[
-0.58302122,
-0.19843843,
0.37913937
],
[
0.52822667,
-0.44035591,
1.10593264
],
[
1.73304804,
0.1440075,
0.88102017
],
[
0.54590537,
-1.41718219,
2.23063443
],
[
0.46177782,
1.40792672,
-1.05852554
],
[
-1.79610391,
0.79987755,
-1.64792744
],
[
-1.48148848,
-0.65501598,
0.69417568
],
[
0.83679406,
-2.41532461,
1.96899567
],
[
-0.46768005,
-1.50747915,
2.55611978
],
[
1.13571915,
-0.97264774,
3.07616957
],
[
1.60457892,
0.75289232,
0.11381483
],
[
-2.12996029,
1.79528411,
-1.70542586
],
[
-2.6489755,
0.22950758,
-1.16686473
],
[
-1.63580477,
0.49458969,
-2.70934761
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_256"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4663866585244044763278600
|
4663866585244044763278600684280939286698104575833834894113204173149613606633012781841550405579325529594586945464149217771954902772741575683706094849978229
| 2025-04-17T18:48:22
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.508332
|
[
[
-0.07977359,
-0.63937429,
-0.59165225
],
[
-0.40189544,
2.22235418,
0.06227143
],
[
0.78838264,
-1.21007034,
0.96149149
],
[
-2.21492354,
0.33484508,
-0.81948707
],
[
-0.32728164,
0.35162643,
-0.13426859
],
[
-0.29048247,
0.50385434,
0.26865845
],
[
-0.34164664,
-0.02982926,
0.31602972
],
[
-0.44205402,
-0.86809262,
-0.1983993
],
[
0.10740352,
1.03878945,
-0.2246292
],
[
0.11112612,
-1.21800003,
0.27860523
],
[
-0.42431226,
0.44645283,
-0.67338816
],
[
1.92846462,
-0.16802237,
0.53778711
],
[
-0.31270948,
-0.52180248,
-0.74421722
],
[
0.14972567,
-0.22192857,
0.95498658
],
[
1.74997651,
-0.02080234,
0.00621178
]
] |
[] | null | null | null | null | null | null | 2.385281
| 1.253444
| null |
CO_4374875947648470937899371
|
4374875947648470937899371899845978049830144977682988798674618140847595386619810225463934755489247689191691090058053527875084258466811206308649301482209734
|
11373809544417462908088231014612436161077158449557048345360484776602880001028063777984618871087441681630207397963656174049421265488888264924354956364528234
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
1.06940111,
-0.40154055,
0.46670419
],
[
-0.22206094,
-0.50931002,
-0.12913246
],
[
-1.00377745,
0.64832396,
-0.26449739
],
[
-0.53529361,
1.81250902,
0.15513083
],
[
-2.36327476,
0.5089986,
-0.82171149
],
[
1.62837335,
0.66085396,
0.81692072
],
[
1.74315926,
-1.71069544,
0.64041168
],
[
-0.57055368,
-1.44909964,
-0.5020925
],
[
-3.14337709,
1.17895671,
-0.45192722
],
[
-2.81428455,
-0.43760093,
-0.5693231
],
[
-2.24157358,
0.47226135,
-1.90690785
],
[
0.33977946,
1.59674029,
0.53868303
],
[
1.36439215,
-2.49218906,
-0.00058193
],
[
1.5393207,
-2.06056873,
1.64653418
],
[
2.78293849,
-1.56862252,
0.487098
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_15"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1061683492022915453177643
|
10616834920229154531776437795771888496309207976161732059206703849554043819349130108194147071557913074662417098192258729499081942825743500281344212618898593
| 2025-04-16T18:44:29
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.554717
|
[
[
0.53797625,
1.62423754,
3.167028
],
[
-0.32001619,
-0.06201114,
-0.55645189
],
[
-0.63944011,
0.51236279,
-0.9503699
],
[
0.57306369,
-0.82665272,
-0.51885783
],
[
1.59142309,
-0.25460585,
0.87840687
],
[
0.48147039,
-1.11219589,
-1.83873768
],
[
-1.45751516,
-1.88151341,
-0.9311028
],
[
0.03169483,
0.41864589,
1.0333456
],
[
-0.41786742,
-0.29481654,
0.51469631
],
[
-0.60444263,
0.10201436,
-1.09135525
],
[
-0.08928337,
-0.09169059,
-0.26317844
],
[
-0.60909335,
0.83479937,
0.00361625
],
[
-0.02513156,
0.0641711,
0.02202786
],
[
0.91211947,
0.31486407,
0.07708254
],
[
0.03504206,
0.65239103,
0.45385036
]
] |
[] | null | null | null | null | null | null | 3.599671
| 1.298609
| null |
CO_2741644920010402793463558
|
2741644920010402793463558471219181350101373444953494189582881391854884285042784487558921003479202144236080645907696773594236972265543400027203681292560388
|
3053447139602286089486275951737942707791535537212421837752578439948644278180698688906520453672300270939607910749332070523187910279668404045842932135377073
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.0773315,
-0.79700385,
0.91765146
],
[
-0.01531304,
0.63252546,
0.7680591
],
[
0.07317936,
1.1881932,
-0.4726845
],
[
0.32726872,
0.42616832,
-1.52041361
],
[
-0.15881826,
2.63347579,
-0.87572349
],
[
0.11877589,
-1.62156061,
0.01745356
],
[
0.23520969,
-1.22779785,
2.38487163
],
[
-0.34110182,
1.27215416,
1.5621048
],
[
-0.62741849,
3.33234018,
-0.17415216
],
[
-0.67486949,
2.62801166,
-1.81447838
],
[
0.84737687,
3.08768565,
-1.04286894
],
[
0.45568851,
-0.55793815,
-1.18793285
],
[
-0.36738881,
-0.64148784,
3.09854745
],
[
1.26851107,
-1.2645472,
2.70866037
],
[
-0.08518492,
-2.31518962,
2.36297299
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_206"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1061035235115899253267921
|
10610352351158992532679213106191156840068415476398942802550604966506929209126501142161438994138178939819288571125756327909323693255816610502652463453206674
| 2025-04-16T18:46:05
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.421957
|
[
[
-0.89915108,
1.06920732,
-0.39016602
],
[
-0.51990269,
-0.14920357,
0.7737881
],
[
-0.09678499,
-1.31137452,
-1.83907382
],
[
-0.52849464,
0.6675944,
-0.00675654
],
[
-0.55126878,
1.26288079,
1.46618607
],
[
0.40723724,
0.11642969,
0.20406427
],
[
0.43846914,
1.54212805,
0.09958989
],
[
0.79571438,
0.53696446,
0.35699282
],
[
0.47813519,
-0.991133,
-1.7308895
],
[
0.24191409,
-0.85200204,
0.64205253
],
[
0.72297746,
-0.16878619,
0.07291023
],
[
0.14076091,
-0.11530477,
0.58582874
],
[
0.020335,
-0.454384,
-0.11417278
],
[
-0.43152332,
-0.71388421,
-0.34926603
],
[
-0.2184179,
-0.4391324,
0.22891205
]
] |
[] | null | null | null | null | null | null | 2.26081
| 1.135906
| null |
CO_1300808893165428424502791
|
13008088931654284245027918390468277002421549228023915229424795898153548370860457650780844433071741877373280136717015262508996632734823420830759316830093086
|
11326956242429969026032098973077449943105841463043453183224335267209718561271186103673789060039875373746385519844663286687855240640602713060134643676391600
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.28832041,
1.26863432,
0.35197858
],
[
0.75351751,
0.39512667,
0.48371463
],
[
0.60468303,
-0.92925923,
0.04080635
],
[
-0.41491821,
-1.37266349,
-0.55488621
],
[
1.78942681,
-1.84945674,
0.02480524
],
[
-1.34840406,
1.02729457,
-0.42386202
],
[
-0.26398935,
2.58823122,
1.05241302
],
[
1.52472339,
0.56611954,
1.21205296
],
[
1.71646136,
-2.24510175,
-0.94873754
],
[
1.58666684,
-2.62895481,
0.74441965
],
[
2.68766401,
-1.27168276,
0.23475527
],
[
-1.22222026,
0.0819762,
-0.80402822
],
[
-1.25078527,
3.00929558,
1.35083524
],
[
0.22837744,
3.44338679,
0.49160474
],
[
0.40712542,
2.58464778,
1.93319255
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_143"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1061156928161745273890638
|
10611569281617452738906381612291085450894451472238997800785822015288487318439703458124102236872038099998944172384082135761104389594388355353655803077002075
| 2025-04-16T20:56:38
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.461687
|
[
[
-0.36136648,
0.44311115,
2.17171718
],
[
0.07630797,
0.03557754,
-0.54415167
],
[
-0.17670222,
0.19058067,
1.00907054
],
[
-0.03190106,
-0.27352657,
-0.96740072
],
[
-1.42971904,
-2.5439187,
1.28303728
],
[
-0.13118132,
0.34185203,
-2.40142511
],
[
1.75934757,
0.68691528,
-1.8159113
],
[
0.0712586,
-0.02729266,
0.39632696
],
[
-0.5702195,
-0.17446979,
-0.63649382
],
[
0.11290911,
0.70679295,
0.24714812
],
[
1.75859602,
1.48303477,
-1.18745636
],
[
0.45105319,
0.08546046,
-0.09274973
],
[
-0.19347203,
-0.36095111,
-0.09149819
],
[
-1.30803146,
-0.40812058,
1.38622895
],
[
-0.02687935,
-0.18504544,
1.24355787
]
] |
[] | null | null | null | null | null | null | 3.187758
| 1.45318
| null |
CO_8410230990108409738417878
|
8410230990108409738417878332220418935326909611617591405775971403889971397689763240820921067091931412190041808985136004232020355378665988723910171169793158
|
10757191047304928383251167153508447740905540986897099791091218413792805121074399480163376930955520823561127561844967888902954640869675673461686637543739985
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.20695514,
-1.05436599,
0.36866242
],
[
-0.08187219,
0.28224897,
0.89970847
],
[
-0.12818177,
1.38210678,
0.058721
],
[
-0.07202049,
1.22331645,
-1.24056803
],
[
-0.32804676,
2.83027249,
0.49933433
],
[
0.36218141,
-1.32640077,
-0.81230639
],
[
0.39666526,
-2.1311295,
1.41800402
],
[
-0.21653807,
0.4331018,
1.96784487
],
[
-0.37793361,
2.90358601,
1.62297534
],
[
-1.25027002,
3.11451852,
-0.04232039
],
[
0.52288293,
3.39849898,
0.28944947
],
[
-0.04720512,
0.20954748,
-1.38423008
],
[
0.84238177,
-3.00570268,
0.9261093
],
[
-0.54737944,
-2.33194948,
1.84723047
],
[
1.19292745,
-1.6732674,
2.00707785
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_14"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1020133731933738192214715
|
1020133731933738192214715844246351188453894103750689003335251002649264020710091526972006595282914712930831097712248267779169175456372925672582617075543393
| 2025-04-16T15:46:01
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.393882
|
[
[
-0.81151346,
0.91144846,
-0.89155331
],
[
-2.44833992,
-2.16419855,
0.54537384
],
[
2.22870083,
1.44977747,
0.40889739
],
[
-2.50445665,
-0.23501095,
-0.92679183
],
[
-0.22780174,
1.3290443,
1.15038454
],
[
0.90977804,
0.20863972,
-0.66365588
],
[
0.98354679,
1.09050264,
0.52066625
],
[
1.8556064,
-0.5802676,
1.04246523
],
[
0.54394775,
-0.49200433,
0.52803698
],
[
-0.16769906,
-0.33406308,
0.29063322
],
[
0.27565397,
0.17282547,
-2.73823647
],
[
0.20747695,
-0.3316526,
0.68304952
],
[
0.45757272,
-0.08190236,
-0.03080161
],
[
-0.27538563,
-0.53267562,
-0.36309642
],
[
-1.02708699,
-0.41046298,
0.44462855
]
] |
[] | null | null | null | null | null | null | 3.312938
| 1.61052
| null |
CO_1244135557363737226332248
|
12441355573637372263322480417957438782759693218932067773566620265899189308846204058011984724380047373429446853654081574418774182800882856202110680950818743
|
7556727980611529612732643794902088959811598178305908395691811570733146190224455704164996309578224883340303600718273648201165076715047170902677054637764973
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.2830721,
-0.76702369,
0.86183697
],
[
0.73306568,
0.14793467,
0.56935842
],
[
0.57926724,
1.09026929,
-0.44863893
],
[
-0.41462598,
1.36339735,
-1.10532274
],
[
1.83825303,
1.8755854,
-0.68116266
],
[
-1.52436719,
-0.55768741,
0.36517178
],
[
-0.18812314,
-2.02586395,
1.64735768
],
[
1.68856756,
0.09000573,
0.98219486
],
[
2.76787864,
1.48589087,
-0.29081395
],
[
1.73436095,
2.93249746,
-0.32353013
],
[
1.97356356,
2.04091247,
-1.6999018
],
[
-1.4393675,
0.20703775,
-0.34151749
],
[
0.734605,
-2.03740114,
2.24091685
],
[
-0.21167792,
-2.90542413,
1.00875994
],
[
-0.97624063,
-2.00499179,
2.38415609
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_241"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4677921268946132612859098
|
4677921268946132612859098632580791117128407499256965214064760392260493230026772271281413187036287936582679493207507212144312371023617760343952944765665136
| 2025-04-17T18:06:06
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.273283
|
[
[
0.85905477,
-0.20623564,
0.21051141
],
[
-1.87002745,
1.65414844,
1.18863643
],
[
-0.63290601,
-0.5315964,
-0.83888735
],
[
-0.03185974,
0.00525783,
0.08344057
],
[
-0.05729874,
0.99942633,
0.81780837
],
[
0.3707184,
-0.52817059,
-1.06813582
],
[
-4.67606021,
0.52884472,
2.01741153
],
[
1.25285749,
-0.73452484,
-0.24805017
],
[
0.80969616,
-0.38901144,
0.25998736
],
[
-1.1783396,
0.32282033,
-0.1493345
],
[
0.642318,
-0.3389992,
-0.00442778
],
[
0.43422507,
-0.40687302,
-0.15169704
],
[
0.79834171,
0.44956841,
-0.03520275
],
[
3.30554722,
-0.95827193,
-1.16836356
],
[
-0.02626708,
0.13361697,
-0.91369671
]
] |
[] | null | null | null | null | null | null | 5.120075
| 1.537075
| null |
CO_5276210401669163331760439
|
5276210401669163331760439975816135958507761976154111641623338515280802984756692048186186404384918401484985547469855875974995148370399135215096502716852986
|
11333323591712306080677432642636385136165615665500872531256440999954400513899107983134997556921650236214476321803263800227056422038192245990419463484860186
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.47299803,
0.45106152,
1.19032468
],
[
0.71577977,
-0.30202387,
0.02637503
],
[
-0.24544358,
-0.28242989,
-1.05108818
],
[
-1.26296509,
0.43940758,
-0.98665233
],
[
-0.0138571,
-1.22424214,
-2.27590522
],
[
-0.61368867,
1.17272191,
1.54915524
],
[
1.57302609,
0.62937471,
2.22475508
],
[
1.61694322,
-0.85919117,
0.01326352
],
[
0.84072939,
-0.8654697,
-2.86718706
],
[
-0.79052318,
-1.19463831,
-3.02766727
],
[
0.02039852,
-2.26072966,
-1.91814105
],
[
-1.25506755,
1.17895231,
0.77345119
],
[
1.47829969,
1.69536144,
2.47016187
],
[
2.48997044,
0.24724803,
2.00594193
],
[
1.28568911,
0.17011093,
3.23604068
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_477"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4686405626436948262045712
|
4686405626436948262045712632444683779502674227713335875736930457099540914233187774969786728781079092302938789248469102613714884450072945772844903516075385
| 2025-04-16T21:12:08
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.342205
|
[
[
-0.07088914,
-0.3586187,
-0.49090744
],
[
0.58229736,
0.55424696,
-0.77388041
],
[
1.33707051,
-0.825132,
2.47505895
],
[
-2.09541425,
-0.21855061,
0.05635501
],
[
-2.2302219,
0.60391386,
-0.85649299
],
[
0.26931872,
0.44390806,
0.00595251
],
[
-2.89047074,
-1.3775206,
1.56523587
],
[
-1.15255076,
-0.22312833,
-0.60216081
],
[
1.19249549,
1.33389301,
0.54499206
],
[
0.30558958,
-1.09759821,
-0.02475867
],
[
0.09507362,
-0.34261416,
0.49217907
],
[
1.32551925,
0.20097943,
-1.1481424
],
[
2.48338504,
1.60429626,
-1.12334085
],
[
0.07853051,
0.42300619,
0.36264602
],
[
0.7702667,
-0.72108116,
-0.48273593
]
] |
[] | null | null | null | null | null | null | 3.564035
| 1.66013
| null |
CO_1149862294993088332942900
|
11498622949930883329429005675985158043251727008255216512990376252030776666079141786113456357713718782748559697672126691736756403964627576906224383404960219
|
13211942693014061737360249614273929647736015168027590857246490402579802004220616078237673797517112082057582156142705832086031979021727507648463744440441150
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.71403091,
0.33089462,
-0.89656491
],
[
-0.53818568,
-0.03286931,
-0.27531949
],
[
-0.71052487,
0.01117627,
1.0574652
],
[
0.33031314,
0.22326622,
1.92772797
],
[
-1.96052251,
-0.26600358,
1.80715123
],
[
1.7830619,
0.32914253,
-0.26145749
],
[
0.64416573,
0.64463774,
-2.39582325
],
[
-1.37672358,
-0.15537452,
-0.9201308
],
[
-2.65254329,
-1.10770568,
1.37145695
],
[
-2.56037682,
0.72022526,
1.81861225
],
[
-1.71406849,
-0.45347195,
2.85088563
],
[
1.1352209,
0.23003836,
1.39358349
],
[
1.38775074,
1.29814882,
-2.67034068
],
[
-0.34851187,
1.05545299,
-2.68323942
],
[
0.56749832,
-0.29592195,
-2.93644395
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_295"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4718386226306388771619269
|
4718386226306388771619269377995002653851456895037577803977029522916930338641651879353339257591299117914964691018148883875508405200568446443639010404209178
| 2025-04-16T22:03:29
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.228883
|
[
[
0.25677331,
-0.8273775,
-0.86571483
],
[
-1.36718937,
0.76234555,
0.54204653
],
[
2.03941058,
-1.66346829,
-1.37388167
],
[
-2.37360815,
1.49324389,
0.02748189
],
[
0.58630756,
0.25670329,
3.04732449
],
[
-0.9155981,
1.16012587,
1.10238659
],
[
-0.66368088,
0.40025662,
1.48708697
],
[
1.60962358,
-1.04375894,
0.23828273
],
[
1.83964931,
-0.04284917,
0.08608543
],
[
-2.59072833,
0.41443141,
-2.97188269
],
[
-0.08004354,
-0.37903017,
0.34175291
],
[
0.19254878,
-0.44631388,
-0.83956267
],
[
1.12443039,
-0.55213833,
-0.0393563
],
[
0.44630824,
0.10597999,
-0.83726608
],
[
-0.10420339,
0.36184965,
0.05521669
]
] |
[] | null | null | null | null | null | null | 3.964305
| 1.806927
| null |
CO_6611316071488522286578791
|
6611316071488522286578791391658641786763201936148938042831747541229432079204844981407452009360824451299465821912251801798871916501195004194911370740394845
|
13337010836827655274225735387884951066278660232457268022304516827340022740271326559347142951715457010211748174592582926358309241564869250239611028561130026
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.55514247,
0.64406037,
1.11555906
],
[
0.767528,
-0.15673872,
0.00967196
],
[
-0.3043554,
-0.32290038,
-0.92991338
],
[
-1.23428919,
0.44914478,
-1.04813857
],
[
-0.17580652,
-1.5935761,
-1.79313987
],
[
-0.48426163,
1.42538621,
1.20418818
],
[
1.43627582,
0.66519786,
2.29346182
],
[
1.53989503,
-0.86476812,
-0.05304503
],
[
0.80789781,
-1.84847657,
-2.11045373
],
[
-0.69290478,
-1.71696785,
-2.66104926
],
[
-0.49556479,
-2.42785872,
-1.15433421
],
[
-1.09544985,
1.33161269,
0.42424165
],
[
2.46015175,
0.75913523,
1.97381051
],
[
1.21374788,
-0.13160635,
3.06743052
],
[
1.22836839,
1.58693127,
2.85808347
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_378"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4746640478980118124852038
|
4746640478980118124852038905107688325394543096136054228047076632494988006468975911415861270757663392061874998636611426360076362419814795506661462139709738
| 2025-04-16T17:54:28
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.305214
|
[
[
0.33915901,
1.57729325,
0.97317645
],
[
-0.63736687,
-0.08046657,
-0.78708991
],
[
-1.3225878,
-0.4100886,
1.48941882
],
[
1.81540227,
1.36940742,
-0.53541352
],
[
1.33329492,
1.50237536,
-2.01956446
],
[
-0.00762456,
0.03749772,
-0.9241404
],
[
3.48131275,
0.36569766,
-0.46747763
],
[
0.25355464,
-0.31349426,
0.25035754
],
[
-0.8992853,
-0.217924,
0.02041445
],
[
0.36330733,
-1.10697383,
0.08927428
],
[
-0.76108838,
-0.57224967,
0.89619487
],
[
-1.02825882,
-1.21069546,
0.89727383
],
[
-1.49442618,
0.73227993,
0.11973462
],
[
-0.92981435,
0.38973559,
-0.479463
],
[
-0.50557867,
-2.06239455,
0.47730407
]
] |
[] | null | null | null | null | null | null | 3.531545
| 1.682449
| null |
CO_1880198382339270317315770
|
1880198382339270317315770286105063251197206640773760601309275945016177388124043491366739008832669295412408324982976707735841472165330651871620181943422469
|
6611607242104537045867533883748777203469605342480480928418918151545402468963933679830595834750990707296490846453499138683973997497712283335611595216950147
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.13219959,
0.2627695,
1.29431943
],
[
-0.44491314,
-0.43962395,
0.16388142
],
[
0.15913516,
-0.09449024,
-1.11525821
],
[
0.990195,
0.80608073,
-1.16568996
],
[
-0.3182871,
-0.78075085,
-2.33784387
],
[
0.84599549,
1.19069331,
1.37440296
],
[
-0.88257701,
0.08439186,
2.61965113
],
[
-1.3794224,
-1.02369897,
0.14052886
],
[
-1.36463274,
-1.03794875,
-2.35903623
],
[
0.29176961,
-1.65480203,
-2.5193484
],
[
0.00221501,
-0.11810701,
-3.22648406
],
[
1.23351265,
1.41777194,
0.4194143
],
[
-1.90236747,
0.36957355,
2.6104336
],
[
-0.20709092,
0.4654834,
3.44280783
],
[
-0.78452325,
-0.96006242,
2.74888764
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_82"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1067546464458741134399439
|
10675464644587411343994395303199801914968295844704976668234388542288403778433462079225785306399815533810392273942433149318107651065977249990381285119402457
| 2025-04-16T18:41:33
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.471578
|
[
[
-1.24151079,
-3.77043547,
2.46209847
],
[
0.59855639,
4.16160764,
-2.56647748
],
[
2.18190039,
0.48748809,
-0.63158135
],
[
-0.64035163,
-0.29246895,
0.53912264
],
[
-0.53791039,
-0.83962697,
0.49391272
],
[
0.94069717,
0.07671216,
-0.36034579
],
[
-0.31309172,
-1.39489669,
-0.74914363
],
[
-0.15218049,
0.14672394,
0.19574432
],
[
-0.21173201,
0.12101298,
0.12482681
],
[
-0.00683192,
-0.0430213,
-0.35449061
],
[
0.00493575,
0.31961013,
0.02119919
],
[
-0.8788385,
-0.1717555,
0.02387113
],
[
0.40061278,
0.58760885,
0.89518955
],
[
-0.23120738,
-0.0404908,
-0.02212307
],
[
0.08695235,
0.6519319,
-0.07180291
]
] |
[] | null | null | null | null | null | null | 4.925856
| 1.381331
| null |
CO_4358878669231235121796240
|
4358878669231235121796240175397827048130782721576639399893446937560922936793256506613052207159432591696975213483216863004256673809558072305778941127698920
|
11285670195407433557220430319034227644199733313648266658168460278213724963052225167822614763637303874959042003530594849202585516872220074094153314437033064
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.6055261,
-0.68064952,
0.8556088
],
[
0.71793315,
0.45838998,
0.23464607
],
[
-0.37338751,
1.11740775,
-0.51372312
],
[
-1.47543308,
0.60180376,
-0.72147357
],
[
0.06973351,
2.439333,
-1.20775039
],
[
-0.61584436,
-1.25226495,
0.98721323
],
[
1.76270922,
-1.39235553,
1.48707022
],
[
1.7299707,
0.87430237,
0.09064234
],
[
1.08763439,
2.31015516,
-1.64166848
],
[
0.0969235,
3.24302485,
-0.43181166
],
[
-0.66639459,
2.64380605,
-2.00489903
],
[
-1.1345402,
-0.67360246,
0.34438486
],
[
2.38198207,
-0.71178213,
2.04572809
],
[
2.45297943,
-1.75847791,
0.68915572
],
[
1.44894367,
-2.3038298,
2.0634272
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_242"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1024414901125282997186865
|
10244149011252829971868657347708713030370005531046605824467974356563839927278623747655100196478702314003768189609630757513515040354912271052206548686056396
| 2025-04-16T16:42:47
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.44166
|
[
[
-1.18217507,
-4.2050261,
1.1538725
],
[
-0.8923825,
2.08125317,
-0.35289635
],
[
1.25723495,
0.06469226,
-0.36534867
],
[
-2.30793239,
-0.01218938,
0.39411877
],
[
-0.66947078,
-0.03416785,
0.29691451
],
[
0.98029098,
-0.85179267,
0.21162357
],
[
-2.33464938,
1.36394112,
0.2600607
],
[
2.39804348,
0.06565641,
-0.43448134
],
[
-0.36934334,
0.42024004,
-0.19200478
],
[
-0.00989952,
-0.16878695,
-1.01908888
],
[
1.29708215,
0.52663421,
0.83108605
],
[
0.18662709,
0.77186907,
0.00252511
],
[
-0.16368756,
-0.55131923,
-1.07734418
],
[
0.1753912,
0.53738561,
0.59587657
],
[
1.63487071,
-0.00838971,
-0.30491358
]
] |
[] | null | null | null | null | null | null | 4.517876
| 1.694502
| null |
CO_6409277805473398735781907
|
6409277805473398735781907805288334477779826523739127955476286047127757983605816212571383076961538084921737817823413869947110987166478844699933467494422944
|
5935555042862337755312801347429129864560108083858737727296213296803533323168140878986961537937901188630193443719486049068972659652923833957403407938803196
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.3918482,
-0.93438773,
0.33081516
],
[
0.84217241,
0.26955758,
0.01527526
],
[
-0.07954631,
1.37137503,
-0.11076801
],
[
-1.23506979,
1.29369708,
0.28071191
],
[
0.42728694,
2.63320693,
-0.73054838
],
[
-0.91841867,
-1.19366782,
0.53550091
],
[
1.28150798,
-2.21599103,
0.40229358
],
[
1.82285955,
0.47867,
-0.25700575
],
[
-0.32686037,
3.41017629,
-0.61755571
],
[
0.73905455,
2.49467835,
-1.75602674
],
[
1.31735114,
2.93653849,
-0.22777928
],
[
-1.42296041,
-0.33632896,
0.4897474
],
[
0.81626059,
-2.92204558,
-0.2701505
],
[
1.23054037,
-2.80355431,
1.3328271
],
[
2.25417919,
-1.93097001,
0.09135558
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_467"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1025731673960481525647167
|
10257316739604815256471670959001520436284208162132664725906809474314165008774945631886133841227944840744876418859437502793627016495107620651751275389148343
| 2025-04-16T21:12:08
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.519841
|
[
[
1.94228754,
1.67028787,
0.2307853
],
[
0.7417387,
-0.77732229,
-0.40854777
],
[
-1.02564741,
1.14267239,
1.1134571
],
[
0.69987761,
-0.7897069,
-0.4980658
],
[
2.06729677,
0.59807022,
0.25319411
],
[
0.26393797,
-1.50151836,
-0.15145318
],
[
-0.54498587,
-0.10785881,
-0.70186115
],
[
-1.086936,
-0.88135897,
-0.10884698
],
[
-0.54027253,
-0.21576982,
-0.37240527
],
[
0.42003811,
-0.27305727,
-1.23276654
],
[
-1.05439135,
-0.13246779,
1.22563436
],
[
-1.14979671,
0.36870759,
0.19312371
],
[
-0.29074034,
0.5864618,
0.63686807
],
[
-0.05188097,
0.47860604,
-0.15925763
],
[
-0.3905255,
-0.1657457,
-0.01985832
]
] |
[] | null | null | null | null | null | null | 2.572082
| 1.299617
| null |
CO_2741662152427210836591006
|
2741662152427210836591006308046821307093952001841413113621958885634352777773195056920188895370216776868336362692246581629908650179777336521358750854572235
|
5989307700029822388056952813925397415603934848642251169379836808064267922363067671409284107872709164506918837731680141384361612981540872428928013239565041
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.56581418,
1.19721516,
0.05498195
],
[
-0.65792965,
-0.12434866,
0.34871735
],
[
0.5170461,
-0.97523253,
0.32873202
],
[
1.62814605,
-0.40365897,
0.42721136
],
[
0.31476459,
-2.47067893,
0.25387628
],
[
0.58624911,
1.91421492,
0.04265001
],
[
-1.715541,
2.00553784,
-0.3460435
],
[
-1.65755503,
-0.48963925,
0.37887587
],
[
1.2545223,
-2.92649259,
0.66216923
],
[
0.12034702,
-2.75124875,
-0.77029804
],
[
-0.57486929,
-2.84950721,
0.70736106
],
[
1.35627475,
1.20640059,
0.17195213
],
[
-1.96333037,
2.74473594,
0.40730295
],
[
-2.57393629,
1.32537809,
-0.53077311
],
[
-1.3906779,
2.582661,
-1.24206074
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_338"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4797511626004771183623049
|
4797511626004771183623049412902203775087474159737304339109448097113377387464182237734554971429416748890697774646658854379292859495066589663501426290967489
| 2025-04-16T21:37:22
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.936259
|
[
[
-0.53109362,
-2.37383112,
1.59519043
],
[
-0.40288117,
1.70422271,
-0.76446841
],
[
2.06975735,
-2.09325222,
-1.77647554
],
[
-1.59999757,
1.99939837,
1.90597665
],
[
-0.02532905,
1.18529971,
1.7778279
],
[
0.50466005,
2.21672492,
-2.2954969
],
[
-1.07116928,
1.96305926,
-1.2224241
],
[
-0.00509848,
-0.80919387,
0.63804757
],
[
-1.24782103,
-1.08070869,
0.27476574
],
[
-0.38518061,
1.20327458,
0.17256412
],
[
0.37594645,
-0.59631108,
1.07260203
],
[
0.95224873,
-1.23448715,
-2.03867592
],
[
2.05734999,
-1.10000713,
1.69836429
],
[
0.00775085,
-0.25044139,
-0.98656768
],
[
-0.6991426,
-0.73374688,
-0.05123019
]
] |
[] | null | null | null | null | null | null | 3.438236
| 2.140926
| null |
CO_6729135327121212370116668
|
672913532712121237011666843264484120135776515243795549594169807171306569672880779387533839176623220986748860287651359629230431464347184622970681604288232
|
8226775028559084747907733293072846012829032508865682434660864601996547095732303057862553348930859791169782880105983235209435906223093682629035803443700682
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.58462588,
-0.56007432,
-0.70958103
],
[
0.14799979,
-0.39802275,
0.6460803
],
[
-0.39884945,
0.8241371,
1.04144903
],
[
-0.29394978,
1.94595116,
0.38881275
],
[
-0.90931436,
0.81750305,
2.36823194
],
[
0.50804739,
0.34338541,
-1.51012391
],
[
0.88768553,
-2.00197738,
-1.09895847
],
[
0.05841637,
-1.2336948,
1.30819813
],
[
-1.75510454,
0.18588839,
2.47473024
],
[
-1.13016983,
1.7739227,
2.80236777
],
[
-0.06752214,
0.44137899,
2.92623901
],
[
0.06151169,
1.89310066,
-0.48630752
],
[
1.66978675,
-2.40166286,
-0.55026332
],
[
1.16928595,
-2.0073212,
-2.14046924
],
[
-0.01813155,
-2.55304286,
-0.89514198
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_3"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4516308175854308631767310
|
4516308175854308631767310120599113671994172340644079303180740080314855578594656679551607321281597871499459863820475391308216588165877768558724663392723011
| 2025-04-16T20:19:02
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.468952
|
[
[
-0.11675932,
1.4445188,
0.41910593
],
[
1.63103226,
-1.31399854,
-2.01035979
],
[
-2.2482067,
-0.88295095,
0.8577546
],
[
-1.09814154,
0.60972936,
1.69697684
],
[
0.96395043,
0.22892649,
0.45354835
],
[
-0.55216011,
-1.08109199,
0.08616669
],
[
-1.46919222,
0.23614017,
-1.84226367
],
[
-0.31331128,
1.20074726,
1.27306642
],
[
0.02427376,
-0.10494095,
-0.30450687
],
[
-0.45465869,
0.14738699,
0.03391578
],
[
-0.28116383,
-0.17226369,
-0.50225679
],
[
2.04235568,
-0.15545862,
-1.94208675
],
[
0.23503412,
-0.26438011,
-0.1938678
],
[
0.4165482,
0.10253293,
-0.64974514
],
[
1.22039925,
0.00510284,
2.6245522
]
] |
[] | null | null | null | null | null | null | 2.903172
| 1.589386
| null |
CO_9665369523414605387123835
|
9665369523414605387123835267656176042196757539741172665782817069061058724137189426503033548670381989544274418094228626918183013202661553643549897268716445
|
10446448382031289731725797383653465837637453868939715687648811741566707266692120986181843011457603905846847626665594157541230859819674176643879865664205642
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
1.11398435,
0.60630567,
-0.42982899
],
[
0.0247677,
0.7643144,
0.56392885
],
[
-0.92835935,
-0.17653745,
0.70828963
],
[
-1.04946575,
-1.29849503,
-0.03445043
],
[
-2.07613313,
-0.0531838,
1.69298687
],
[
1.23052814,
-0.25994221,
-1.29682548
],
[
2.12690164,
1.73388962,
-0.34910841
],
[
0.0637875,
1.6871594,
1.07092125
],
[
-2.09699266,
-0.90759653,
2.40724989
],
[
-3.00721836,
-0.06895947,
1.11338399
],
[
-1.9560317,
0.85396321,
2.33827621
],
[
-0.28412722,
-1.28444158,
-0.587772
],
[
1.61007549,
2.72291078,
-0.43883906
],
[
2.8996944,
1.58800608,
-1.09462418
],
[
2.57150683,
1.73140738,
0.58777546
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_495"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1026744568613591046814285
|
10267445686135910468142859390469201087840299870487607047018215550166005753795388610775411244186734950366359422508285283025873462962434527517340842596933774
| 2025-04-16T21:09:01
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.142489
|
[
[
-0.69675963,
-1.18291393,
0.57746406
],
[
-0.44232071,
0.43174804,
1.17578176
],
[
0.95304126,
-0.93476308,
-0.02875253
],
[
-0.30819436,
1.11889168,
-1.12515535
],
[
-0.1777409,
-0.53486641,
1.96435339
],
[
-1.79096312,
0.98801322,
1.26275977
],
[
4.19627496,
-1.8574824,
1.51593707
],
[
-0.44194024,
-0.64031688,
0.2534862
],
[
1.38406532,
0.52467755,
0.18114788
],
[
-1.48172706,
-0.83467631,
-1.37805828
],
[
0.25903969,
0.8188424,
-0.75318694
],
[
2.00187342,
-0.45080654,
-2.28913418
],
[
0.53878661,
0.60987356,
-0.37175356
],
[
-3.01741326,
1.8532096,
-1.2632802
],
[
-0.97602197,
0.0905695,
0.27839091
]
] |
[] | null | null | null | null | null | null | 4.832911
| 1.962532
| null |
CO_8017361579795907382552721
|
8017361579795907382552721795844198841199791634534798238549161734537408949902628887494248523412632862575660207513933655843204398742984701456504746594148670
|
4321811442492325620042379325074885024137393630842513058693058984323628941429723872792119338517517533873498140327907895971330607538204627791327470198559723
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.67926902,
0.74627244,
0.93186764
],
[
0.15082833,
-0.33931067,
0.70815324
],
[
0.86749051,
-0.49667936,
-0.5020242
],
[
0.9162937,
0.38104665,
-1.36829484
],
[
1.55200547,
-1.82568649,
-0.74710245
],
[
-0.71438026,
1.77164663,
0.11212109
],
[
-1.74842005,
0.85957,
2.0199711
],
[
0.34206498,
-1.02490354,
1.52626757
],
[
2.53437056,
-1.74597162,
-1.1784268
],
[
1.1111025,
-2.32483047,
-1.56955941
],
[
1.50693949,
-2.55734708,
0.13007672
],
[
-0.22627183,
1.48045569,
-0.65041101
],
[
-2.05168216,
-0.1038964,
2.52542452
],
[
-2.5398394,
1.25384053,
1.51651856
],
[
-1.21537235,
1.54376613,
2.72536984
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_352"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1075676595922780675922310
|
10756765959227806759223105147296008321352774868258838833122760649636151513796123792189127061681243274355032032958260596669414493958413386391143150749817009
| 2025-04-16T21:23:51
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.280511
|
[
[
-0.41804512,
-1.27106344,
-1.09261069
],
[
-0.43208211,
0.53728837,
-0.84297622
],
[
0.15687001,
-1.51138401,
-0.78529642
],
[
0.73654966,
-0.04541617,
0.31321279
],
[
0.800634,
2.33353273,
0.26526305
],
[
0.96823426,
1.03198183,
2.29104866
],
[
1.3849752,
1.94225123,
0.46949169
],
[
0.4810662,
-0.16245092,
0.13238904
],
[
0.09596784,
-0.44639099,
0.31691509
],
[
-0.57647747,
-0.2320936,
-0.64697086
],
[
-0.16944369,
-1.68604172,
0.7773305
],
[
-0.71873087,
0.54271228,
0.03363235
],
[
-2.14981413,
-0.49798094,
0.21891076
],
[
0.10218319,
-0.94894231,
-1.98265248
],
[
-0.26188698,
0.41399765,
0.53231275
]
] |
[] | null | null | null | null | null | null | 2.692836
| 1.521236
| null |
CO_3777686757043447403395819
|
3777686757043447403395819416431693030061926055724476412148476483525195348628261075642081147320542686854033637722589117164415598623220776720553866952185333
|
4306967455733044317567531664965609693194701562112974187478281051342116358172722296709618791762629956543403600260512644541531085629132758803919637897980646
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.62990569,
1.19020441,
-0.04830966
],
[
-0.09292077,
-0.07270888,
-0.4984064
],
[
0.80308893,
-0.80906759,
0.19704971
],
[
1.28245482,
-0.54458094,
1.39981181
],
[
1.27367046,
-2.15655075,
-0.33559919
],
[
-0.463613,
1.63207858,
1.06967508
],
[
-1.56992443,
1.81131316,
-1.01513048
],
[
-0.50004664,
-0.42876709,
-1.4624593
],
[
2.37927485,
-2.11559111,
-0.34106777
],
[
0.96389582,
-2.33668244,
-1.35330305
],
[
0.86132,
-2.81496968,
0.38993617
],
[
1.01394778,
0.35771231,
1.66860561
],
[
-2.53352502,
1.50039683,
-0.73675897
],
[
-1.3013428,
1.58078724,
-2.00485995
],
[
-1.48748904,
2.90578876,
-1.00684363
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_202"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1075033816506704501826689
|
10750338165067045018266891014056147125991235700252933841408470492308769729826469492847605302783774136138511933817918701392559176093938000929389172010741565
| 2025-04-16T18:54:58
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.242472
|
[
[
-0.31417601,
-2.53095186,
-2.17403827
],
[
-0.04214484,
0.52208181,
-1.81928637
],
[
-0.81021716,
-0.52050444,
3.52347924
],
[
0.69946314,
-0.57796005,
0.26460944
],
[
0.84271977,
0.32139982,
-1.54086461
],
[
0.58270266,
2.44922424,
3.4972994
],
[
2.46750986,
1.58748294,
-0.45635701
],
[
-0.19312392,
-0.60712279,
-1.73038206
],
[
-1.11721554,
-0.23461781,
0.56086089
],
[
0.26949207,
-0.08836266,
-0.49779163
],
[
0.29105508,
-0.09296066,
1.02757757
],
[
-0.09534575,
0.07679185,
-0.31836799
],
[
0.41930478,
-1.26596992,
-0.32251056
],
[
-0.61869159,
0.29157004,
0.00502028
],
[
-2.38133255,
0.66989951,
-0.01924831
]
] |
[] | null | null | null | null | null | null | 4.309216
| 1.902536
| null |
CO_1118114633608715962631077
|
11181146336087159626310771163052246057972564294635744424708041094595071283488976639810187322795091675765084023013155015903221371945057550081069881834897399
|
9934046598334074139299715389591059272711269201158324126992316474402153849318955626884877133983328464710000828070649882748462359773866870424305648095782509
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.03366502,
1.23083535,
-0.51727848
],
[
-0.05969745,
-0.19731882,
-0.54422152
],
[
0.14326201,
-0.95684825,
0.53097671
],
[
0.20633083,
-0.37507539,
1.73858501
],
[
0.08190346,
-2.45078402,
0.61780943
],
[
0.17131694,
1.7977061,
0.52742545
],
[
-0.22058775,
2.02911212,
-1.74002589
],
[
-0.24298772,
-0.72662645,
-1.43716049
],
[
-0.30712596,
-2.74803806,
1.57933742
],
[
1.11389676,
-2.83816133,
0.73048699
],
[
-0.40158123,
-2.85420994,
-0.32512002
],
[
0.24724926,
0.62835499,
1.57209956
],
[
0.19404229,
1.78378807,
-2.71760738
],
[
0.36882061,
2.94749139,
-1.51304864
],
[
-1.21045507,
2.27449972,
-1.97635548
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_427"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1076556732679513783703299
|
10765567326795137837032995580834184206488077856123423585445149140021409257779707957730554837470957708585716057046450730146669781980880955974628483474363444
| 2025-04-16T17:25:54
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.393997
|
[
[
0.36745986,
0.49018799,
3.35081226
],
[
-0.60085626,
1.00029006,
-0.49327125
],
[
-0.63743357,
0.37643684,
-0.7265639
],
[
-1.87139482,
1.80541485,
0.42745548
],
[
0.74499966,
-0.80970031,
0.23309532
],
[
0.32456608,
-0.80975314,
-1.90378299
],
[
0.03818614,
-0.91442191,
-1.80193741
],
[
-0.53006235,
0.09191313,
-0.27886195
],
[
-1.07267075,
-1.09987282,
0.32555273
],
[
0.67986413,
0.94244726,
-0.82031608
],
[
0.3740086,
0.16997039,
0.33822336
],
[
1.27101147,
-1.09120892,
0.25934582
],
[
-0.72810062,
-0.29680706,
0.92372789
],
[
0.86246309,
0.49899281,
0.1137818
],
[
0.77795933,
-0.35388916,
0.05273892
]
] |
[] | null | null | null | null | null | null | 3.406355
| 1.498929
| null |
CO_1272394041285748801966183
|
12723940412857488019661836727189806134267135896952254972612671472243088301325308641774279913323301507979270100451676782284875573566236996826559153374809481
|
11307879594227750068753531746753171637810350470121883895032410620904178516735209170863938838836142794480614340223058711614414969039869486943670159287992203
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.97790741,
-0.67647745,
0.32514754
],
[
0.04418651,
0.20478591,
0.96682205
],
[
-0.76374708,
0.95252131,
0.12960617
],
[
-0.72416848,
0.72537761,
-1.19095036
],
[
-1.80563274,
2.00559161,
0.48652005
],
[
1.10757084,
-0.87341765,
-0.87214738
],
[
1.8940805,
-1.24257656,
1.40419531
],
[
0.19046667,
0.37916794,
2.0481205
],
[
-2.78806452,
1.56800305,
0.48291069
],
[
-1.99858106,
2.71633079,
-0.30018671
],
[
-1.70154622,
2.48856734,
1.46042426
],
[
-0.07678878,
0.03384771,
-1.42482935
],
[
1.34880882,
-1.53521491,
2.27982238
],
[
2.5960973,
-0.47782665,
1.70456807
],
[
2.35482119,
-2.12912104,
0.96699533
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_207"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1077452149108905478011366
|
10774521491089054780113661649392391047893584843458968865439862087570276338551375017342102890393321416811713069137672719188303465216630365771503382492102457
| 2025-04-16T18:49:16
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.556648
|
[
[
1.14347168,
0.95893651,
-1.49514043
],
[
-0.75397593,
-1.23104399,
0.73888369
],
[
0.44965758,
1.14978322,
1.08560559
],
[
0.12863567,
-0.35999549,
-0.2396874
],
[
-1.07746793,
1.75347638,
-1.26237936
],
[
-0.04623649,
-0.57392332,
0.3828714
],
[
-0.22504595,
-0.14277073,
-0.4273199
],
[
0.04307506,
-0.19852599,
0.02787311
],
[
-1.24892938,
-0.78425265,
0.20579077
],
[
0.81985751,
0.70850404,
0.91524728
],
[
0.88403287,
-1.96366061,
-0.22440472
],
[
0.12273402,
-0.22582718,
-0.16755011
],
[
-0.77308764,
0.60288117,
-0.01797814
],
[
0.33458778,
-0.3693836,
1.06122349
],
[
0.19869116,
0.67580225,
-0.58303526
]
] |
[] | null | null | null | null | null | null | 2.414377
| 1.206041
| null |
CO_1616418197396690774817176
|
1616418197396690774817176532286957440349552468359121123008159324835893214159486627329544001938175723836419370775413902110711094213209462403711548664637463
|
8328850750763956769863182175043341897308211017203378077383459955673487854339269117466715250675479930850730770071618488456239390491769821365972081961628686
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.77285342,
0.60234903,
-0.70685741
],
[
0.63717128,
-0.30173355,
0.2898222
],
[
-0.61703391,
-0.4279341,
0.98476096
],
[
-1.55522784,
0.3937113,
0.7768395
],
[
-0.71368201,
-1.38445953,
2.16275108
],
[
-0.12438528,
1.53446524,
-1.02521375
],
[
2.06965341,
0.65069405,
-1.48546851
],
[
1.47461737,
-0.96777812,
0.51224121
],
[
-1.7707419,
-1.46587523,
2.31981424
],
[
-0.38302101,
-0.91685705,
3.06980449
],
[
-0.1966631,
-2.28147584,
1.99873519
],
[
-0.8976253,
1.36049338,
-0.35536407
],
[
2.11741533,
0.11966463,
-2.47196348
],
[
2.91097906,
0.14979422,
-1.02013775
],
[
2.35415174,
1.69720712,
-1.55981175
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_55"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5103459613723997363628255
|
5103459613723997363628255565076535525822226182618256783495089686140708605578575886503750903518574974410484069384172487101600140675730269193018422884015204
| 2025-04-16T18:08:36
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.363715
|
[
[
-0.65604178,
-0.69510202,
0.80101001
],
[
1.46145073,
-0.78713315,
0.59843481
],
[
-0.66705967,
0.11685266,
-0.51542348
],
[
-0.74532212,
0.4373706,
0.52953306
],
[
-0.70606922,
-1.69582706,
-1.97598188
],
[
-0.22590891,
-0.57142166,
0.6294982
],
[
1.36635793,
-1.75333062,
0.63127728
],
[
-0.12058534,
1.5259772,
-1.42212605
],
[
-0.14803716,
2.06685025,
1.83552008
],
[
-0.46794693,
0.01476055,
0.20632229
],
[
0.47438115,
0.6456193,
-0.54919022
],
[
1.06881358,
-0.93758446,
0.21421435
],
[
-0.50833085,
0.6723848,
0.17648658
],
[
-0.46720149,
0.18617021,
-0.73701706
],
[
0.34150007,
0.7744134,
-0.42255796
]
] |
[] | null | null | null | null | null | null | 2.768198
| 1.416155
| null |
CO_3599367434655945516823000
|
3599367434655945516823000072619673964804137950168620693811434741019005860016401799247043836891440413663863608657309200945281541597304358481675913876986185
|
8677790916732764669441674284410719089303504892635496121297195282325239640364339922313042677666636316674778954084374715344608542031519358467610035923493871
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
1.13842209,
-0.44830476,
0.07997619
],
[
0.25561051,
0.48366839,
-0.54890348
],
[
-0.94528559,
0.80294799,
-0.01139173
],
[
-1.57483024,
0.08180341,
0.88983087
],
[
-1.69723142,
1.96999943,
-0.47658517
],
[
0.75565504,
-1.13416483,
1.0475489
],
[
2.54894073,
-0.52968354,
-0.387569
],
[
0.84507211,
1.05143479,
-1.21729573
],
[
-1.73284047,
2.71559031,
0.24398105
],
[
-2.71828684,
1.6484121,
-0.72741352
],
[
-1.28267311,
2.30566003,
-1.41623716
],
[
-0.93421378,
-0.57994822,
1.22245703
],
[
2.8909515,
-1.61747727,
-0.41394395
],
[
3.26259448,
-0.09591859,
0.37766925
],
[
2.67066164,
-0.20263449,
-1.41654136
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_459"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1080847962152500317830645
|
10808479621525003178306456772491954617150537864190608503921710379528037481814145446961538940481774802208703012789412948415487478234520566929391272300295788
| 2025-04-16T15:45:08
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.374302
|
[
[
0.75633538,
-0.94008404,
0.03749553
],
[
-2.63169107,
-3.88641312,
-0.7251457
],
[
1.98161597,
2.76508287,
-0.07679979
],
[
0.49588575,
0.63196787,
0.39500861
],
[
-0.45811507,
0.78819995,
-0.66943633
],
[
-0.70009382,
1.52410409,
-1.12536852
],
[
1.30440665,
1.90966543,
1.179868
],
[
0.50350758,
-0.25097871,
0.34170465
],
[
0.65330634,
-0.44114202,
-0.09143143
],
[
-0.4765801,
0.78752808,
0.94972794
],
[
-0.08631261,
-0.54826582,
0.03402098
],
[
-0.23925136,
-0.77032577,
0.00358945
],
[
-1.90262847,
0.16101667,
-0.65057533
],
[
-0.18092639,
-1.03178903,
1.02472064
],
[
0.98054122,
-0.69856647,
-0.62737867
]
] |
[] | null | null | null | null | null | null | 4.749299
| 1.665246
| null |
CO_2006805302375090358223940
|
2006805302375090358223940273545271705233364485860392805974374464480148188938522132370353911737569808464317144315437965520790278240767979888597907965787576
|
2710464507304387933121229339619384677284813276374352825888454659780575466872998465749755323266829018839689179076606579195352888561189270025443538475483740
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.66446342,
-0.69533837,
-0.40190964
],
[
0.32762578,
-0.31607346,
0.61596671
],
[
0.76703658,
0.9115726,
0.77022063
],
[
0.39104127,
1.95018449,
0.02098659
],
[
1.9114716,
1.14839895,
1.72633209
],
[
-0.99705827,
0.10613278,
-1.26619705
],
[
-1.24081111,
-2.12709781,
-0.47365607
],
[
0.586089,
-1.10617618,
1.31304045
],
[
2.26376264,
0.18878939,
2.09425347
],
[
1.55986885,
1.65185675,
2.61105331
],
[
2.67925748,
1.83317472,
1.28611506
],
[
-0.23810428,
1.65647327,
-0.68874597
],
[
-2.21794689,
-2.0613658,
-0.85922422
],
[
-1.24416477,
-2.44050162,
0.55179599
],
[
-0.69721408,
-2.80050124,
-1.10414099
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_106"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5167903680308303534632517
|
5167903680308303534632517864386053901266929524371377393702407353937847403523204868896590521851006107486113475053556376984819294552822679873447892057351070
| 2025-04-16T22:03:29
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.33336
|
[
[
-0.50708455,
0.32569434,
0.86145152
],
[
-1.90926648,
-0.51614571,
2.42373666
],
[
-1.10861233,
2.11054293,
-0.59848679
],
[
1.34847029,
-1.54430914,
-0.15162024
],
[
-1.9133867,
-1.22753336,
1.02848912
],
[
-0.49173249,
-0.07156567,
-0.189094
],
[
1.29157874,
2.67693609,
-1.59936299
],
[
1.18456869,
-0.58952144,
-0.81800261
],
[
0.17552524,
-0.12597276,
-1.39137787
],
[
0.139927,
1.01053887,
0.22002652
],
[
1.53549116,
0.54870222,
-0.27963887
],
[
1.0787236,
0.12577271,
-0.51278833
],
[
-0.58517321,
-1.92636455,
0.47005728
],
[
-0.43422942,
-0.21762769,
0.07306641
],
[
0.19520046,
-0.57914684,
0.46354421
]
] |
[] | null | null | null | null | null | null | 3.375222
| 1.685584
| null |
CO_7311890882802313329497704
|
7311890882802313329497704905052169428361436966510190972335426734817328845881000442122063325170891668871874142624753030605336824868888227470060272844081048
|
2011891071323853692592394059619988377364548674859058814093180064262319502411622306036093733065767899026019448896367973904262063590525016340061329449358847
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.08176263,
-0.53071338,
1.1176294
],
[
-0.54950629,
0.49203206,
0.30606416
],
[
0.08190189,
0.92435366,
-0.87719644
],
[
1.15762167,
0.53940529,
-1.32417525
],
[
-0.63104645,
2.08973151,
-1.56120157
],
[
1.01233715,
-1.21817017,
0.80962519
],
[
-0.7658054,
-0.93094241,
2.43613072
],
[
-1.49101091,
1.01237406,
0.71276593
],
[
-0.66781855,
1.89355523,
-2.61295931
],
[
-0.04111426,
2.9782654,
-1.3914276
],
[
-1.73859531,
2.11337606,
-1.21575472
],
[
1.1802152,
-0.85772244,
-0.10304839
],
[
-1.04405925,
-1.93722889,
2.2900234
],
[
-1.59880007,
-0.232384,
2.58830143
],
[
-0.03503053,
-0.71087223,
3.22463301
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_81"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5164153017166154161294183
|
5164153017166154161294183281313200282899395969581513770825931061842941065904875759993785430271872098542224537519828363636934411214458506237527909438910714
| 2025-04-16T17:10:24
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.232619
|
[
[
0.01809587,
0.34184001,
-0.62006416
],
[
0.0830513,
-3.10966004,
-1.81977919
],
[
-1.4163809,
3.08682658,
-0.71869383
],
[
-0.53819353,
0.75781386,
-1.53464612
],
[
-0.22268433,
0.24301698,
0.364153
],
[
0.0305429,
0.44251161,
1.53443424
],
[
-1.09630113,
1.26780537,
-0.27492174
],
[
0.70384768,
-0.08886832,
2.89621347
],
[
0.52020613,
0.70556753,
0.05943999
],
[
0.06332823,
0.6836323,
0.48835519
],
[
0.56670161,
-0.64163913,
0.14163972
],
[
0.18923523,
-1.44084694,
-0.64264126
],
[
0.80106803,
-0.23686415,
0.80885421
],
[
0.26482807,
-2.28556772,
-1.11820713
],
[
0.03265485,
0.27443207,
0.43586361
]
] |
[] | null | null | null | null | null | null | 3.603953
| 1.650768
| null |
CO_1705129118694970219725191
|
1705129118694970219725191078743927691126296058518984882794746346925178516585634504484068500571255546596352841139474746397114790537823693857134840909310446
|
436440946224073530202489978244464934578606494829842741711197809272577778548662481879315197368747431529663558907034489297843438259305863261847489339363893
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.18900566,
-1.08149733,
0.16092641
],
[
0.39201765,
0.20395562,
0.83241678
],
[
0.10212663,
1.32981423,
0.22338531
],
[
-0.27785628,
1.43500677,
-1.01727296
],
[
0.03528175,
2.64717836,
0.88262753
],
[
-0.02682323,
-1.22628981,
-1.07975807
],
[
0.15422421,
-2.19669568,
1.16580516
],
[
0.70506591,
0.23658724,
1.80933533
],
[
0.72015464,
3.27030748,
0.30691917
],
[
0.36215336,
2.4706559,
1.91162211
],
[
-0.97270214,
3.15921122,
0.80801277
],
[
-0.32086793,
0.53824323,
-1.38787316
],
[
1.00664851,
-2.11709094,
1.81321991
],
[
0.00997203,
-3.12052175,
0.70305059
],
[
-0.78524979,
-2.0742543,
1.73532042
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_8"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5160796646374395358858697
|
5160796646374395358858697073711968167119359378704189153323796522999650840007300876396879483171731929486476484130374061929888678209191621660234465421765302
| 2025-04-16T16:30:40
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.13699
|
[
[
1.60647651,
-0.36156071,
-3.10406801
],
[
-1.27461728,
0.76297068,
0.1005703
],
[
1.79711207,
-1.87745906,
0.17963483
],
[
-0.14395243,
2.52744689,
0.05108219
],
[
-0.23352261,
1.4149053,
-0.35653714
],
[
-0.01021118,
0.95666905,
0.03273259
],
[
-0.30200161,
1.46185314,
1.72303273
],
[
-0.36567295,
-2.70695582,
1.28177989
],
[
-0.33439497,
-1.45416006,
0.22376848
],
[
-0.9457341,
0.80222967,
0.61726383
],
[
1.20105045,
0.12032481,
0.14647693
],
[
-0.46463566,
-0.48845655,
-0.16115258
],
[
0.27581587,
-1.09280651,
0.14529616
],
[
-0.41334584,
-0.2429149,
0.29076126
],
[
-0.39236627,
0.17791407,
-1.17064147
]
] |
[] | null | null | null | null | null | null | 3.513792
| 1.707973
| null |
CO_1293348259726576165433884
|
12933482597265761654338840448674147777668441346290157488997146325039545929152543554763254279290304394910934617401005396957788981412665195198206521738626053
|
12145416430936023507903454172472154667672394613991336377828975062798104176117432596938436357942861773788105531289916826695177765408553496448874856424804730
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.11156152,
-0.38946233,
-0.85759927
],
[
0.03008745,
-0.47935119,
0.51946129
],
[
0.05690995,
0.63737466,
1.3224889
],
[
0.38305568,
1.77083416,
0.81427269
],
[
0.22263672,
0.40869325,
2.78198454
],
[
-0.05017724,
0.7201233,
-1.44660035
],
[
-0.05704087,
-1.62350289,
-1.83290846
],
[
-0.18772141,
-1.37054645,
0.98306468
],
[
0.02157272,
-0.58548816,
3.09652544
],
[
-0.35550289,
1.0863469,
3.38173847
],
[
1.2296788,
0.67439723,
3.05901466
],
[
0.36528131,
1.67784771,
-0.210511
],
[
-0.57451947,
-2.44188405,
-1.34219182
],
[
0.98851647,
-1.77265326,
-2.19619654
],
[
-0.69684373,
-1.29806378,
-2.63285542
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_279"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5209555814527059884590703
|
5209555814527059884590703260471730476443121056244312615715471432043813623050434032532929371418600903156595538449694696664581783506419237420430392378064156
| 2025-04-16T17:49:49
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.35448
|
[
[
-1.29913025,
-1.24019382,
-0.01317565
],
[
-0.73465289,
0.23099006,
-0.00528141
],
[
0.37434001,
-0.44490147,
0.55341911
],
[
-1.85937768,
0.42548648,
0.65177255
],
[
1.58945685,
-0.89898799,
-0.39431766
],
[
1.96492014,
-2.16102264,
-0.753065
],
[
-1.01647734,
1.97201621,
1.04067334
],
[
2.14480418,
0.36677719,
-1.35082886
],
[
-0.85897584,
-0.09673529,
-0.24797169
],
[
-0.83115296,
1.175356,
0.91444796
],
[
0.10695448,
0.04993749,
-0.25250972
],
[
-0.7803785,
2.27219959,
0.48367795
],
[
-1.00660654,
-1.21573619,
-0.47571459
],
[
0.68437609,
-0.81198582,
0.26480095
],
[
1.52190025,
0.37680021,
-0.41592728
]
] |
[] | null | null | null | null | null | null | 3.016295
| 1.66533
| null |
CO_2243209607501561982391970
|
2243209607501561982391970328170478813670182173652446481139749859429452769825110445518892051310372050878166995983770448984662268223707002929004613523778435
|
8031345570444429486348853282692346220846427897441504307031138572735136022186288763834430428518535519117442612726115818135809662067109906913131720725840746
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.50884511,
-0.9142728,
0.06978508
],
[
0.73020911,
0.40528616,
-0.17926446
],
[
-0.21861663,
1.4242172,
0.15499959
],
[
-1.14141376,
1.08640453,
0.90337478
],
[
-0.07613899,
2.87230388,
-0.26212619
],
[
-0.59365029,
-1.36959309,
0.70531132
],
[
1.37193869,
-2.06322925,
-0.41964875
],
[
1.5312049,
0.70588982,
-0.76763178
],
[
1.00749212,
3.2003373,
-0.16911504
],
[
-0.70006663,
3.3722271,
0.43619478
],
[
-0.46351984,
3.03969631,
-1.28021406
],
[
-1.18569048,
-0.66003528,
0.93137823
],
[
0.77053503,
-2.69442914,
-1.03120884
],
[
1.70355687,
-2.53627345,
0.49675598
],
[
2.10973698,
-1.67261423,
-1.08143862
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_322"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5210207860274176609514366
|
5210207860274176609514366545890502614441540559806457336252023040150838931172753294251582688693447250721170968729862516880078466113395293523270803021835322
| 2025-04-16T20:03:29
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.546042
|
[
[
1.01075493,
2.32202582,
0.70883899
],
[
-0.74691779,
-1.44909384,
0.44610163
],
[
0.26785336,
-0.82374966,
1.01556498
],
[
0.31716316,
1.73103162,
-1.692084
],
[
-0.68560955,
0.72405183,
-0.59820423
],
[
0.35127503,
-0.74733564,
1.60011419
],
[
-0.18228021,
2.1069611,
-1.11759906
],
[
0.386619,
0.08017821,
0.06580028
],
[
-0.15157685,
-0.35278645,
-0.11126934
],
[
0.49873544,
-0.6186471,
0.10324764
],
[
-0.35002687,
-0.20379166,
-0.13207035
],
[
-0.80034822,
-0.69909705,
-0.67256168
],
[
-0.07862751,
-0.3518311,
0.2737989
],
[
-0.04405842,
-1.14699119,
0.43632547
],
[
0.2070445,
-0.57092491,
-0.32600345
]
] |
[] | null | null | null | null | null | null | 2.629806
| 1.27377
| null |
CO_2260194170404549514329145
|
2260194170404549514329145920587097423328037000973737371756658016953921293562079403963011082742122940176331039035658744676312475942492494281644624258217175
|
1317790184045820678939727967739040081220504490908299954835578110041708169284662415437410867441818744167561471913408314013063392181990444161711744709443343
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.49683577,
0.45526749,
1.16194302
],
[
-0.0578847,
-0.54151019,
0.44494964
],
[
-0.44621196,
-0.37174801,
-0.92767761
],
[
-0.28138965,
0.7035161,
-1.47989007
],
[
-1.0652197,
-1.54481233,
-1.60976002
],
[
0.81512285,
1.68066411,
0.63108489
],
[
0.89363669,
0.43100565,
2.63544925
],
[
-0.39127917,
-1.46435516,
0.95358862
],
[
-1.84953008,
-1.95351653,
-0.95354772
],
[
-0.3299274,
-2.29781762,
-1.88070688
],
[
-1.47041986,
-1.14294794,
-2.55305166
],
[
0.70096058,
1.71713369,
-0.33895287
],
[
1.86886356,
0.9760842,
2.63754014
],
[
0.98419099,
-0.53823939,
3.07737263
],
[
0.21646108,
1.11124859,
3.23446621
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_465"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5239002809517058796040498
|
5239002809517058796040498697996830171263173955710651970077489318889172354500863324536249655602563074735991325111533395178455011203464719492372182486587156
| 2025-04-16T17:58:24
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.438155
|
[
[
0.86099476,
-1.03612314,
0.0616581
],
[
0.30912171,
-0.48061735,
-0.60788068
],
[
0.92717336,
1.35263815,
-0.91858101
],
[
-1.0027341,
-1.26708928,
1.15715842
],
[
1.1119827,
1.08462193,
-0.66617453
],
[
-0.33780824,
-0.88980005,
0.73567422
],
[
2.28367218,
0.42676264,
-1.14517715
],
[
-0.12336182,
0.47779477,
-0.01406218
],
[
-1.29655087,
-0.64035829,
0.63910112
],
[
0.15762473,
0.61993121,
0.05108232
],
[
-0.33958758,
0.11628482,
0.10668559
],
[
-0.46330547,
0.90132983,
0.08376231
],
[
-0.32527575,
-0.49067436,
0.13762483
],
[
-1.89145045,
-0.51603288,
0.94796611
],
[
0.12950485,
0.34133199,
-0.56883748
]
] |
[] | null | null | null | null | null | null | 2.590119
| 1.273277
| null |
CO_1290271301897617297448168
|
12902713018976172974481688054055092745635963094696408452985004656871056592309770173963991516458708209753714929114991118445147601087749479086796684981184007
|
12697517128384813752435931552616716445222284602346081654056450002424394921726039827234443718591223707885937649822522999396081398733091065075616878249782955
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.35923123,
-0.95225333,
0.16412543
],
[
-0.59839131,
-0.07601283,
0.59801024
],
[
-0.52226765,
1.25916482,
0.12302382
],
[
0.21459671,
1.66247431,
-0.8505252
],
[
-1.12803401,
2.29507118,
1.00641
],
[
1.25359336,
-0.7335043,
-0.81079158
],
[
0.46279426,
-2.27975759,
0.8665976
],
[
-1.23922182,
-0.44045811,
1.41287926
],
[
-2.15663542,
2.19811596,
1.27159231
],
[
-1.06153385,
3.21785355,
0.42190525
],
[
-0.45466344,
2.37132688,
1.88819952
],
[
1.07554486,
0.16355559,
-1.19431735
],
[
0.49369146,
-3.0586289,
0.08938271
],
[
-0.2633336,
-2.35161732,
1.62300998
],
[
1.39877171,
-2.41452854,
1.47140646
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_367"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1033797202179378554094697
|
10337972021793785540946974925685410554008775312556310088623920309861447249223297146643170838326717845167560787985853851626661151675326231129149296310856108
| 2025-04-16T18:36:58
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.408804
|
[
[
0.34014328,
1.07203619,
-0.39409079
],
[
-2.54272743,
-0.54793398,
-0.75548004
],
[
1.84948754,
-0.58454424,
-0.31744081
],
[
-0.62089817,
-1.01301753,
0.86235036
],
[
0.0438806,
-0.7596961,
-0.23363095
],
[
-1.03396218,
-1.45221174,
0.62865294
],
[
0.70812131,
-0.17950283,
-2.03580015
],
[
1.4010429,
0.56710948,
0.38093998
],
[
0.28440372,
0.94637328,
1.30806556
],
[
-0.17377558,
0.22402903,
0.0245709
],
[
-0.11029301,
0.04315797,
-0.50638576
],
[
0.04521575,
0.79327062,
-0.81525249
],
[
0.28227011,
0.99730026,
0.31139472
],
[
0.09292857,
-0.15891255,
0.37353421
],
[
-0.56583744,
0.05254213,
1.16857234
]
] |
[] | null | null | null | null | null | null | 2.708587
| 1.341492
| null |
CO_1313545649818580152725202
|
13135456498185801527252021744878024718060524368186779020333768416321760659152322389705800783524734638167936466170974641200337735187701166202299971727921333
|
9939692695186199109887927693582919936521133646414978108988432567396771338648492657758284903120240139227341272047799691049471760841702099827890234024560154
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.5323736,
0.89031631,
-0.64179634
],
[
0.65304814,
0.80870843,
0.21293791
],
[
0.73340496,
-0.30521035,
1.00131329
],
[
-0.17821427,
-1.24246098,
1.07466209
],
[
1.98615451,
-0.73590194,
1.70922594
],
[
-1.46098515,
0.08373605,
-0.68555279
],
[
-0.61735555,
2.05213446,
-1.58864361
],
[
1.30672645,
1.63361525,
0.06957313
],
[
1.96910334,
-0.34279422,
2.70394978
],
[
2.93690422,
-0.49106841,
1.19792597
],
[
1.96247891,
-1.82561601,
1.93365486
],
[
-1.03090448,
-1.01975287,
0.617273
],
[
-0.10597521,
2.90743959,
-1.17385216
],
[
-1.64763452,
2.301873,
-1.92243226
],
[
-0.04500721,
1.83008935,
-2.57572357
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_304"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1089289184270848874143518
|
10892891842708488741435186649538270611468324503889888388999802772816154766815617761843295543760932511372314486275876114678433414151679627488652894115601138
| 2025-04-16T21:56:50
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.341182
|
[
[
2.53396851,
-3.14304111,
-0.93256071
],
[
-1.19889479,
1.45619837,
0.34605808
],
[
-0.7246554,
-1.56066094,
-0.61006968
],
[
-0.50511898,
-0.00050997,
0.61075923
],
[
-1.15982458,
-0.48887442,
-1.61356185
],
[
-0.42001804,
-0.95100273,
0.25914669
],
[
1.41586694,
2.28305507,
-1.07796148
],
[
0.95362576,
1.02165408,
-0.09641467
],
[
0.31299348,
-0.39452768,
0.09279743
],
[
0.9430159,
1.69621615,
0.81761558
],
[
-0.18282229,
0.09488156,
1.0441954
],
[
-0.00476754,
1.00271643,
-0.00521626
],
[
-0.69983008,
-0.59927913,
-0.75958326
],
[
-1.4720069,
-0.60300039,
2.15761409
],
[
0.20846801,
0.18617473,
-0.23281857
]
] |
[] | null | null | null | null | null | null | 4.143594
| 1.667763
| null |
CO_3174757135952697782232074
|
3174757135952697782232074977674263614821058954945793358915059780329827929554528120912234688940818924091930186400779742561361260760522057658625260712858622
|
8944514408297625889862542845280572252684921518427766496728553992192346636626272144844092565918559359948915521989809942253012354131806938073429334532060239
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.20872975,
-0.97593971,
0.05637968
],
[
-0.71326751,
-0.06961259,
0.41016244
],
[
-0.32766634,
1.37025562,
0.2511938
],
[
0.66511772,
1.72402899,
-0.43468
],
[
-1.23024925,
2.32060822,
0.95211762
],
[
1.35699848,
-0.67753909,
-0.57060716
],
[
0.12725281,
-2.49759371,
0.40638086
],
[
-1.6817486,
-0.50022387,
0.82650917
],
[
-2.12617754,
2.55299547,
0.30648488
],
[
-0.76257045,
3.26195872,
1.02681139
],
[
-1.62542286,
1.84052715,
1.83356676
],
[
1.30262916,
0.29189032,
-0.77712377
],
[
-0.40105632,
-3.06125605,
-0.33827234
],
[
-0.34328721,
-2.48573345,
1.33501413
],
[
1.12654045,
-2.93938901,
0.55577064
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_357"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1089577191390806172390771
|
10895771913908061723907711741636379866832854897394867062834765316837108603315982376157322335172487547392978439805496961443569566128756758669009788130054059
| 2025-04-16T18:08:36
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.39427
|
[
[
0.43306844,
-1.66087474,
2.00615351
],
[
0.28091493,
-0.17073407,
-0.59632205
],
[
-1.29046188,
-2.7062174,
0.02692164
],
[
0.08161326,
1.59441807,
-2.12350881
],
[
1.59869545,
0.16054865,
-0.34039583
],
[
-0.01413398,
0.85203868,
-0.89168436
],
[
-0.38059484,
0.22957783,
0.58679938
],
[
0.08282001,
1.4027219,
0.03237901
],
[
0.40384108,
-0.16111225,
-0.20870362
],
[
-0.20338954,
1.46119095,
0.14153255
],
[
-1.70750465,
-0.66632738,
-0.40456426
],
[
0.30371693,
-0.64684255,
1.99802892
],
[
-0.71494072,
0.71572136,
-0.16941721
],
[
1.4522381,
0.61954628,
-0.35357595
],
[
-0.3258826,
-1.02365535,
0.2963571
]
] |
[] | null | null | null | null | null | null | 2.998271
| 1.581002
| null |
CO_1053339878675523043119707
|
10533398786755230431197076610038190237147397931510297283241379891749158512423611539935873502216575123951230610235589724366534509559629353312631457378441833
|
13142898458755315626389598118330772370838111818998914003310781344368673460860472558763851873290977889584996231988482788342689091046245622986770612451428170
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.27617905,
0.18190987,
1.30178777
],
[
0.25689021,
0.93613105,
0.10709539
],
[
-0.04062555,
0.36456203,
-1.08634484
],
[
-0.26282484,
-0.984234,
-1.12894592
],
[
-0.48380708,
1.01474528,
-2.31977808
],
[
0.19180637,
-1.07614634,
1.41913494
],
[
0.46361702,
1.0048912,
2.53601236
],
[
0.43868306,
1.98026775,
0.16579906
],
[
0.18408264,
0.83609632,
-3.17345815
],
[
-0.57602673,
2.06856673,
-2.19779096
],
[
-1.40557847,
0.58296483,
-2.60689488
],
[
0.06233573,
-1.35567725,
-0.30326658
],
[
-0.20937766,
1.8517981,
2.58122586
],
[
1.43203147,
1.45937918,
2.55182912
],
[
0.41132871,
0.54180215,
3.5165943
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_435"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1090302455449013479763545
|
10903024554490134797635453073750715439907775221772621840978019155981647111935020310655179376202305568609531153106324944414284849722505633771099409697295586
| 2025-04-16T15:42:57
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.36448
|
[
[
1.05349219,
-1.08669392,
-1.65118381
],
[
-0.55118397,
0.39186589,
-0.03106151
],
[
-0.05675922,
0.50067324,
1.47601817
],
[
0.79863476,
-0.87468251,
1.18301424
],
[
-0.57789508,
-1.23694433,
0.88424556
],
[
-0.16507929,
0.606911,
0.89712029
],
[
1.01485137,
2.34445696,
-0.05449534
],
[
0.49664256,
-0.28661115,
-0.75040555
],
[
1.20485194,
0.94867757,
-1.43077847
],
[
0.12924191,
0.71046306,
0.60867944
],
[
-0.90035051,
-0.55482905,
-0.86971594
],
[
-0.83438814,
0.60013908,
-1.21909966
],
[
-0.66536978,
-0.35911569,
-0.72430909
],
[
0.3716077,
-1.21446114,
0.93190854
],
[
-1.31829643,
-0.48984901,
0.75006312
]
] |
[] | null | null | null | null | null | null | 2.555263
| 1.506285
| null |
CO_6176222990742167565297097
|
6176222990742167565297097307574434728454000206233936388234805674071352481125537001635143789164472218875467777231043772126675351081993218287615236411122205
|
11042994584220025834653137776673125836972185552033160818983276451804469363719831737359348804624033185043623747893600386950635998297166903679825636661171911
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.73744647,
-0.84449622,
0.34571424
],
[
0.15964982,
0.08731247,
-0.57275519
],
[
-0.6250717,
1.1489107,
-0.20235666
],
[
-0.88648011,
1.42656983,
1.07130549
],
[
-1.1974554,
2.09706397,
-1.20133381
],
[
0.52139462,
-0.88729828,
1.56121851
],
[
1.71232581,
-1.85603986,
-0.34292902
],
[
0.23047708,
-0.04794985,
-1.63907628
],
[
-0.40866616,
2.26038439,
-1.88046472
],
[
-1.74103174,
2.96721972,
-0.8589521
],
[
-1.9245626,
1.50290028,
-1.7257695
],
[
-0.37168556,
0.72108719,
1.67013554
],
[
1.36977663,
-2.1922412,
-1.31104169
],
[
1.89333256,
-2.67868834,
0.30538286
],
[
2.72954685,
-1.35148888,
-0.62779488
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_101"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5325152193584565937304820
|
5325152193584565937304820544639759129129768916834931980753084515502816871756010816361972724342346303068138483598237535303060926385619061021022485251590513
| 2025-04-16T17:17:08
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.432802
|
[
[
1.50019491,
0.58189436,
-0.67230938
],
[
-0.77065762,
-2.53331578,
-0.57774338
],
[
0.07879509,
3.28702211,
1.21278899
],
[
1.64908647,
-1.63681758,
-1.14373562
],
[
-1.66630813,
-0.65256123,
0.68442058
],
[
-0.54739985,
-0.61414705,
0.34441007
],
[
-0.19516136,
-0.1772265,
1.98935515
],
[
-0.87889422,
0.22156457,
0.27787257
],
[
1.26106872,
-0.80055878,
-0.26881955
],
[
-0.52904344,
0.56097094,
-0.30183615
],
[
-0.02278032,
-0.18223477,
-0.11419342
],
[
-0.43663765,
0.60239223,
0.06895574
],
[
-0.14915231,
0.12717334,
-0.6386006
],
[
-0.54173764,
-0.06331116,
0.23552619
],
[
1.24862735,
1.27915529,
-1.0960912
]
] |
[] | null | null | null | null | null | null | 3.504509
| 1.531943
| null |
CO_5150316417900606392651682
|
5150316417900606392651682705821829767320805274248072711806532897812007449339893739639585466799952074657443275342000322250870866143711312151766826095120879
|
555120680772983538991242089561604483600903476291228553779539713422719457091129008785167059724965133957328414065022892916010325249040784078984665374057720
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.62609672,
1.28813482,
0.21199839
],
[
-0.56971725,
0.57283171,
0.32790234
],
[
-0.62902201,
-0.81372846,
0.0429542
],
[
0.42364147,
-1.41876102,
-0.37562087
],
[
-1.76565006,
-1.64253885,
0.41427106
],
[
1.66941037,
0.9142572,
-0.40286576
],
[
0.60999522,
2.55611746,
0.98038883
],
[
-1.38010233,
1.04544116,
0.84649931
],
[
-2.65582129,
-1.03254224,
0.82629416
],
[
-1.3876972,
-2.44456553,
1.12390632
],
[
-2.14535504,
-2.18234844,
-0.47442558
],
[
1.19737921,
-0.7697864,
-0.52496973
],
[
1.15728049,
2.40574994,
1.96115194
],
[
-0.4060824,
2.84954063,
1.25439415
],
[
0.98899058,
3.42220334,
0.51066204
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_274"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5347946108069959793993940
|
5347946108069959793993940158617166997583229878688784885952892643652257904669079928388035426597327647011128863293345090443630231127491761664812111338918533
| 2025-04-16T16:03:20
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.223241
|
[
[
-2.20506437,
-0.78480257,
0.57661022
],
[
0.27403175,
-0.44725317,
-0.86779568
],
[
0.02651387,
0.39408605,
1.15356682
],
[
0.14768782,
0.5239775,
-1.26433746
],
[
-0.2792403,
-0.50450596,
-1.75771644
],
[
2.63486659,
1.91427995,
0.03705063
],
[
0.84259952,
0.36149264,
-1.575673
],
[
-0.77047504,
-0.61910064,
1.38723934
],
[
0.20844709,
0.43719059,
-0.42763736
],
[
0.16648703,
-0.48880871,
1.36321379
],
[
-0.08175547,
0.20509541,
0.5684344
],
[
-1.11733037,
-1.02496396,
-0.95430282
],
[
-0.53911479,
-0.20109129,
1.15270542
],
[
0.54154001,
1.09115747,
-0.09559749
],
[
0.15080667,
-0.85675332,
0.70423962
]
] |
[] | null | null | null | null | null | null | 3.257048
| 1.519226
| null |
CO_6742257366760653631760620
|
6742257366760653631760620582516118300785288225860676080099383185983910219759666197340935262781402991759225253299416237194094627501549891229881301410752400
|
9908074109400330079049822210248467934155227690131663959533728679397314603611516696717669643808143283648025307225054284718350235972366710565868329858027096
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.94467681,
0.8105617,
0.80958975
],
[
-0.19119306,
0.02694477,
0.79763109
],
[
-0.83064564,
-0.47081823,
-0.40627965
],
[
-0.39363863,
-0.17242069,
-1.52138884
],
[
-2.01235107,
-1.39009286,
-0.23398487
],
[
1.33347005,
1.41888424,
-0.2587353
],
[
1.5798894,
0.96496016,
2.15272653
],
[
-0.34861391,
-0.49912305,
1.70288878
],
[
-2.93143412,
-1.03538656,
-0.74263231
],
[
-2.37290523,
-1.52259834,
0.76514686
],
[
-1.79021803,
-2.34615985,
-0.78438361
],
[
0.8198945,
1.15464114,
-1.03286853
],
[
0.77322904,
1.11603641,
2.8397203
],
[
2.29078477,
1.76853278,
2.22839863
],
[
2.18846679,
0.07627339,
2.2786701
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_284"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5341106105505410453243821
|
5341106105505410453243821351897954095794821948768046153603027905717353346546329375948079606005195876708105672818218092929471796092008969689732032832204861
| 2025-04-16T21:38:17
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.304968
|
[
[
0.79237561,
2.48880574,
-0.93201361
],
[
-0.54047856,
-2.67212147,
-0.11160492
],
[
-0.63629903,
-1.02753117,
1.96393979
],
[
0.2872337,
-1.36450886,
0.47254462
],
[
-0.47880911,
1.68633152,
-2.17674376
],
[
-0.69479857,
1.43342751,
0.65050845
],
[
-0.20867454,
-1.67711608,
-0.93696157
],
[
0.2991632,
-0.56040592,
0.46713648
],
[
0.18753202,
-0.34325121,
-0.05346815
],
[
-0.06455369,
-0.37853226,
0.57496064
],
[
0.14986946,
0.18152328,
0.83669014
],
[
0.53294181,
0.70717718,
-0.95313594
],
[
0.56542438,
1.33925212,
0.24047462
],
[
-0.20422089,
0.30727662,
-0.09029816
],
[
0.01329421,
-0.120327,
0.04797136
]
] |
[] | null | null | null | null | null | null | 2.79485
| 1.450423
| null |
CO_1333957152230118770490883
|
13339571522301187704908834142445926166760252173329107376108261288778388767226251490512429658925951616570433461620622516675439388602223642630048223559957297
|
7068196114536284265557973115443057668031379552477970385245869378119241122960156151351914002603638290318865405242317019528809759513068983106066007323957031
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.49054436,
0.86160241,
-0.79528629
],
[
0.29746481,
-0.39001411,
-0.27574621
],
[
-0.35478007,
-0.60204347,
0.90373941
],
[
-0.97489919,
0.35739107,
1.60435605
],
[
-0.30691386,
-2.00340523,
1.62823085
],
[
0.12738077,
1.8838807,
-0.19763591
],
[
1.22391462,
0.97151982,
-2.09672015
],
[
0.57243546,
-1.20985663,
-0.945756
],
[
-0.82427072,
-1.91293875,
2.60124502
],
[
0.77946306,
-2.20501371,
1.64020625
],
[
-0.77375789,
-2.72608017,
0.89283047
],
[
-0.83262792,
1.22142634,
1.15700785
],
[
1.97157211,
1.72904723,
-2.19750952
],
[
0.50545182,
1.05558406,
-2.93213731
],
[
1.75730375,
0.02581047,
-2.31911113
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_77"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5338061929656900305006419
|
5338061929656900305006419186273186823458174144734159782885547136293964774318746547742699528121664629991291702632106508016583260521566059941869730506312879
| 2025-04-16T21:51:46
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.525834
|
[
[
-1.91440728,
-0.53959086,
1.40816334
],
[
0.38465822,
-0.78524872,
0.18587763
],
[
1.19730388,
2.71575033,
-1.38868557
],
[
-0.84245279,
-0.69356217,
0.3965748
],
[
-1.80979059,
-1.3690515,
-0.49959285
],
[
-0.0549332,
0.59659061,
-0.72378627
],
[
-0.65968975,
0.47419893,
-0.48841339
],
[
0.89109352,
-0.06036018,
0.49835504
],
[
0.59615626,
-1.0365893,
-0.48493219
],
[
-0.46683539,
-0.42301,
0.68601351
],
[
1.1560876,
1.71411369,
0.69325508
],
[
0.56646993,
-0.37910065,
0.1424696
],
[
1.04217019,
0.26057454,
0.68181133
],
[
-0.33184921,
0.3769578,
-0.030339
],
[
0.24601863,
-0.85167252,
-1.07677107
]
] |
[] | null | null | null | null | null | null | 3.27678
| 1.418114
| null |
CO_4412174552600998459983417
|
4412174552600998459983417750523156094382351969462919765063412449233710514889516520869845503795963196878987741049493570055766471887752995826805306244448356
|
7917819195495520412946350920927030441909266535175316292292604882856864064375392715388359732068260452040386383419192101951812414484251380324562967100902169
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.27247671,
0.84204763,
-0.89273901
],
[
0.78227882,
0.27670179,
0.248556
],
[
0.00971485,
-0.53029071,
1.22021467
],
[
-1.22551594,
-0.54802169,
1.10654493
],
[
0.77403882,
-1.14231167,
2.34457934
],
[
-1.04889751,
0.76379693,
-1.11259545
],
[
1.03050332,
1.58425865,
-1.89972334
],
[
1.85608623,
0.34283029,
0.30110441
],
[
1.33497267,
-1.97000089,
1.94540475
],
[
0.02921896,
-1.55759558,
3.01181701
],
[
1.47728926,
-0.60646939,
2.91629891
],
[
-1.49773077,
0.3513527,
-0.3084689
],
[
1.97839942,
1.97932247,
-1.59591935
],
[
0.42811328,
2.40962972,
-2.29252196
],
[
1.20796362,
0.95885732,
-2.75394663
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_375"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1095760255817103731239914
|
10957602558171037312399147821413452228182852386525012097565597556036892904628035000683501411681739266440670626510674313094202556230814215644011646757008560
| 2025-04-17T18:37:27
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.26974
|
[
[
1.66015751,
0.7895495,
0.84818675
],
[
0.55969679,
-0.31839835,
-0.89605227
],
[
0.74733868,
-1.64163258,
-1.11424419
],
[
-0.54391168,
0.8978365,
0.8581168
],
[
0.05254939,
-2.18612707,
1.54176787
],
[
-3.2178029,
0.18086519,
0.15425744
],
[
-2.79480061,
-2.21195927,
1.13925254
],
[
0.11601608,
0.26243757,
-0.46365449
],
[
1.59095359,
1.71458793,
-0.91095138
],
[
-2.02620941,
0.35378398,
-0.07002647
],
[
0.1100668,
0.42852185,
0.30362491
],
[
1.46721873,
-0.26270748,
0.37067931
],
[
-0.04183167,
0.64117597,
-0.43030506
],
[
0.12602087,
0.49499866,
0.83489721
],
[
2.19453781,
0.8570676,
-2.16554895
]
] |
[] | null | null | null | null | null | null | 3.741867
| 1.89241
| null |
CO_1011369528742286999696316
|
10113695287422869996963160815765962733770284932809535188855877241914837628858879270106756179119576373301307523069356122941261563747584489728217744897428359
|
1733479876287543609539163277549310460973360724165312373976180502069939555802571745992428358584228652641941336057279173895594425628105486843301847453634628
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.94155982,
-0.21321921,
0.81762235
],
[
0.49415081,
0.03664966,
-0.45580202
],
[
-0.82363229,
0.53449556,
-0.7341352
],
[
-1.68414071,
0.53167319,
0.17290303
],
[
-1.14506884,
0.77776052,
-2.22267582
],
[
0.22943011,
0.10210663,
1.85360372
],
[
2.37540532,
-0.54887627,
1.24843739
],
[
1.17494097,
-0.2621,
-1.25334673
],
[
-0.59872023,
1.58421316,
-2.59881686
],
[
-2.16045943,
1.02492185,
-2.35594602
],
[
-0.9382116,
-0.15011937,
-2.82028455
],
[
-0.80053763,
0.31484844,
1.39627041
],
[
2.50524579,
-1.65622962,
1.45650387
],
[
2.49510281,
-0.08784934,
2.2167682
],
[
3.0949258,
-0.18361558,
0.61279609
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_406"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1096166725266181114088794
|
10961667252661811140887942214545978517301474871424716017774598547142485237240691053233204141112934532916294908704677330427123934478689113590891387242153975
| 2025-04-16T18:26:37
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.449043
|
[
[
0.18857157,
1.06912538,
3.5890668
],
[
-0.40929674,
-0.36279638,
-1.36245309
],
[
-2.15875398,
0.09232599,
1.03925604
],
[
0.86211406,
0.02887529,
-0.38673315
],
[
-0.93589048,
1.38460351,
-1.2450654
],
[
0.92173006,
-0.82854467,
-0.62535206
],
[
1.29940156,
-0.56502789,
0.18565351
],
[
0.49426724,
-0.0230618,
-0.32555511
],
[
-0.2074974,
-0.65398516,
0.65504668
],
[
0.5693968,
0.08251108,
-0.12823239
],
[
0.29336193,
-0.76263283,
-1.17742299
],
[
-0.4557711,
0.21028504,
-0.2789566
],
[
0.17923368,
0.25407176,
-0.10297573
],
[
-0.85673211,
0.20599942,
0.41308917
],
[
0.2158649,
-0.13174874,
-0.24936568
]
] |
[] | null | null | null | null | null | null | 3.749665
| 1.283716
| null |
CO_7800852138104013432437923
|
7800852138104013432437923021904905444372217484165068757739579873656047893808507204149801420500393584972943151165933602417834393705533397003937976277418092
|
9517885949011231071996509508018933281718567606084158906278926673442252701466462409639549617652381631149595610116607422448093116532738941998121719653969190
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.97926478,
-0.02859641,
0.79923922
],
[
0.64469138,
0.3400832,
-0.4455772
],
[
-0.72157193,
0.28573549,
-0.77443066
],
[
-1.64098365,
-0.08747803,
0.03910632
],
[
-1.15204242,
0.68483318,
-2.10972551
],
[
0.06800532,
-0.27244794,
1.75687318
],
[
2.28694484,
0.31133143,
1.41753885
],
[
1.35829822,
0.74181152,
-1.15289259
],
[
-0.97588349,
1.77110826,
-2.40917496
],
[
-2.2319252,
0.4247615,
-2.25593936
],
[
-0.47641188,
0.16956577,
-2.7702852
],
[
-0.82344752,
-0.34154655,
1.23931326
],
[
2.26578708,
1.40041815,
1.59617688
],
[
3.22025684,
0.05005365,
0.8208546
],
[
2.32132236,
-0.13368221,
2.43623919
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_405"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5379759407694754308710280
|
5379759407694754308710280684871792162912669517613517556262359930262269216633011173641937809729595637888116562721369004263223670398097475878549310327003144
| 2025-04-16T21:27:46
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.369356
|
[
[
-0.0294982,
-1.60450903,
-2.4328924
],
[
-0.58631955,
-0.04086239,
1.07839813
],
[
2.45154097,
-1.44576105,
-2.06484675
],
[
-0.96841052,
1.43059334,
1.15681389
],
[
-2.30555111,
0.88057501,
1.68374561
],
[
-1.39903667,
-1.03931017,
-0.42396149
],
[
-1.13722089,
0.53342487,
2.78090511
],
[
-0.05245141,
0.01018732,
-0.18666214
],
[
0.84266544,
-1.75907981,
0.30522727
],
[
0.63892015,
0.71722404,
0.69466803
],
[
0.35388136,
0.7235275,
-1.7488951
],
[
0.9700278,
1.19571508,
0.95640921
],
[
0.78758882,
0.25658389,
-2.00019573
],
[
0.03716839,
0.59581495,
-0.11149756
],
[
0.3966954,
-0.45412354,
0.31278393
]
] |
[] | null | null | null | null | null | null | 3.51623
| 1.87427
| null |
CO_1079426144552726089263489
|
10794261445527260892634896609660365955954842475287538852469221150982962384931807287475994883032753018375410232949111175014731948414213547973462730592962625
|
2248440789290133797875905495698821238910726316946555380888340217815306587035506968107367663366595147209430440102701990856468929364422807496883055477844781
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.82331058,
-0.46796938,
-0.3098824
],
[
0.54446816,
-0.38165854,
-0.16407654
],
[
1.05680052,
0.69087854,
0.65035886
],
[
0.35038301,
1.48986199,
1.24385049
],
[
2.60276337,
0.8029677,
0.52291497
],
[
-1.66600399,
0.43757454,
0.11700979
],
[
-1.33369867,
-1.58366115,
-1.2788162
],
[
1.21226715,
-1.1665364,
-0.53575922
],
[
3.05464977,
-0.14009122,
0.65486312
],
[
2.92455379,
1.49412695,
1.28087373
],
[
2.86342707,
1.16312313,
-0.43523937
],
[
-1.13954472,
1.00273526,
0.71420009
],
[
-0.81368659,
-1.49214838,
-2.18560183
],
[
-2.43050644,
-1.67843687,
-1.40434063
],
[
-1.06084984,
-2.55724776,
-0.86413294
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_138"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1096367928640519059336943
|
10963679286405190593369437285453122986286247348888388568550630023751922176914452584004979017544069021632165191758572866166171883946155535760145862162130310
| 2025-04-16T16:30:02
|
DS_8gqwz5bw1pvq_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.130104
|
[
[
0.92981377,
-0.66883903,
-1.52999146
],
[
0.47386731,
3.60936287,
-1.20542898
],
[
1.26831321,
-0.13838987,
-0.96872405
],
[
1.67207364,
-0.64884757,
-1.32052631
],
[
-1.07598242,
0.37511522,
-0.55276072
],
[
0.18088751,
-1.17904325,
0.49448035
],
[
1.17705917,
3.15713722,
1.02998478
],
[
-2.14575674,
-2.56074279,
2.39884771
],
[
0.48900957,
-0.65560822,
0.01076539
],
[
0.1361391,
0.26501381,
0.69054198
],
[
-0.02529234,
-0.15906594,
0.34231792
],
[
-0.69915035,
1.04157898,
0.33682875
],
[
-1.0286772,
-1.73059101,
1.41630835
],
[
-0.46165643,
0.24227442,
-0.16970066
],
[
-0.89064781,
-0.94935484,
-0.97294306
]
] |
[] | null | null | null | null | null | null | 4.112924
| 1.843424
| null |
CO_6993256471978433644516471
|
6993256471978433644516471571321696968254237430349223324140886668912095552204985994806564021164686192682965846477056950060908044868009221684297927383371215
|
23716404663519187744104613563899497310864510033292102988732536936071511876263540572081215746066591874673132158635483838495869891271041220317712248669483
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.70129689,
1.10358276,
0.51802886
],
[
-0.36180323,
-0.34782557,
0.54185576
],
[
0.71073403,
-0.8377943,
-0.10091645
],
[
1.42118125,
0.00494736,
-0.81088462
],
[
1.20754265,
-2.2591383,
-0.11711397
],
[
-0.23110869,
1.97164109,
-0.27407471
],
[
-1.68599839,
1.46162853,
1.53926587
],
[
-0.94673549,
-0.86631999,
1.17449576
],
[
1.13391607,
-2.58778553,
0.92993624
],
[
2.15094768,
-2.40162224,
-0.68613745
],
[
0.46213384,
-2.81562806,
-0.73398328
],
[
0.96070992,
0.87076685,
-0.88970665
],
[
-1.93412546,
0.60361665,
2.07610091
],
[
-2.54746039,
1.99192376,
1.13098571
],
[
-1.14695995,
2.20286469,
2.27384047
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"train_300K_MD_286"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Batatia, I., Batzner, S., Kovács, D. P., Musaelian, A., Simm, G. N. C., Drautz, R., Ortner, C., Kozinsky, B., and Csányi, G. BOTnet ACAC 2022 train 300K MD. ColabFit, 2023. https://doi.org/10.60732/e359e8ed
Cite this dataset
Batatia, I., Batzner, S., Kovács, D. P., Musaelian, A., Simm, G. N. C., Drautz, R., Ortner, C., Kozinsky, B., and Csányi, G. BOTnet ACAC 2022 train 300K MD. ColabFit, 2023. https://doi.org/10.60732/e359e8edThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_8gqwz5bw1pvq_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
BOTnet ACAC 2022 train 300K MD
Description
500 decorrelated geometries sampled from 300 K xTB MD run. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package.
Dataset authors
Ilyes Batatia, Simon Batzner, Dávid Péter Kovács, Albert Musaelian, Gregor N. C. Simm, Ralf Drautz, Christoph Ortner, Boris Kozinsky, Gábor Csányi
Publication
https://doi.org/10.1038/s42256-024-00956-x
Original data link
https://github.com/davkovacs/BOTNet-datasets
License
MIT
Number of unique molecular configurations
500
Number of atoms
7500
Elements included
C, H, O
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 9
Size of downloaded dataset files:
592 kB
Size of the auto-converted Parquet files:
592 kB
Number of rows:
501