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_7899223062590412787261882
|
7899223062590412787261882075765833924132067814046655281272618081436246273387252830188115007587612954691986335228380495271326201970508752422028551719504406
| 2025-07-29T11:59:30
|
DS_bkm2tahmkd0o_0
| 1
|
ChIMES
|
DFT-PBE
| -1,959.625197
|
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data/MD/8635/MD_6252150795882661912008635.json
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data/MD/5677/MD_2452240083900118720225677.json
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| 2025-07-29T11:59:30
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DS_bkm2tahmkd0o_0
| 1
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ChIMES
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DFT-PBE
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|
DS_bkm2tahmkd0o_0
| 1
|
ChIMES
|
DFT-PBE
| -1,957.438531
|
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data/MD/5677/MD_2452240083900118720225677.json
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{"class": "0", "phase": "diamond", "t_(k)": "3000", "hash": "2452240083900118720225677050502737394458232422889486919417284678444259595786556779646445215500210589137722743068634656018590958540427564829316520328521775", "id": "MD_2452240083900118720225677"}
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{"case": "0", "class": "0", "cumul_frames": 25, "data_source": "DFT", "eff._alc": 1.0, "first_frame": 0, "good/bad": NaN, "input": {"energy_cutoff": "1000 eV"}, "labeling_method": "PBE", "last_frame": 24, "path": "/p/lustre2/rlindsey/ChIMES_Carbon-210317/generate_models-DFTBref/al_2+3+4b-O20_10_4-postMioPBE/ALC-2/refit_with_O20-10-4_rc_4.5_3.125_3.125-noVDW/all.novdw.OUTCAR-fixed-reDFT.xyzf ", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "in header", "energy": "in header"}, "real_alc": 1.0, "rho_(gcc)": 3.67, "t_(k)": "3000", "total_frames": 25, "hash": "6252150795882661912008635704455744842650344565170471343407810221891690216009934893967076199395952759661245468474702193916784816165696567515546496466712789", "id": "MD_6252150795882661912008635"}
|
PO_6100486485485620537191238
|
6100486485485620537191238702559833660020881390066327148382972419068774211876148582906508737693961834260475842315130161437003715702569315071509539377127472
| 2025-07-29T11:59:30
|
DS_bkm2tahmkd0o_0
| 1
|
ChIMES
|
DFT-PBE
| -1,951.212885
|
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data/MD/8635/MD_6252150795882661912008635.json
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data/MD/5677/MD_2452240083900118720225677.json
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PO_8096316865973145682808080
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| 2025-07-29T11:59:30
|
DS_bkm2tahmkd0o_0
| 1
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ChIMES
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DFT-PBE
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data/MD/4374/MD_4594263582019193076314374.json
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{"class": "1", "phase": "graphite", "t_(k)": "3000", "hash": "4594263582019193076314374506221206516480040250857339294229702733621875925247838931731167482377671075776149664151424689295033357604027265218542016293000406", "id": "MD_4594263582019193076314374"}
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{"case": "1", "class": "1", "cumul_frames": 50, "data_source": "DFT", "eff._alc": 1.0, "first_frame": 25, "good/bad": NaN, "input": {"energy_cutoff": "1000 eV"}, "labeling_method": "PBE", "last_frame": 49, "path": "/p/lustre2/rlindsey/ChIMES_Carbon-210317/generate_models-DFTBref/al_2+3+4b-O20_10_4-postMioPBE/ALC-2/refit_with_O20-10-4_rc_4.5_3.125_3.125-noVDW/all.novdw.OUTCAR-fixed-reDFT.xyzf ", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "in header", "energy": "in header"}, "real_alc": 1.0, "rho_(gcc)": 2.67, "t_(k)": "3000", "total_frames": 25, "hash": "6903293061582764910245072725493452987438593074115035573396595005949990458514734662827399233060898910509719258341585085141084168926485295183119847931452228", "id": "MD_6903293061582764910245072"}
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PO_4336816861742369377006742
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| 2025-07-29T11:59:30
|
DS_bkm2tahmkd0o_0
| 1
|
ChIMES
|
DFT-PBE
| -3,345.31373
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data/MD/5072/MD_6903293061582764910245072.json
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data/MD/4374/MD_4594263582019193076314374.json
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| 2025-07-29T11:59:30
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DS_bkm2tahmkd0o_0
| 1
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ChIMES
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DFT-PBE
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[
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data/MD/5072/MD_6903293061582764910245072.json
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data/MD/4374/MD_4594263582019193076314374.json
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| 2025-07-29T11:59:30
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DS_bkm2tahmkd0o_0
| 1
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ChIMES
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DFT-PBE
| -3,349.470652
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[
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data/MD/5072/MD_6903293061582764910245072.json
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data/MD/4374/MD_4594263582019193076314374.json
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| 2025-07-29T11:59:30
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DS_bkm2tahmkd0o_0
| 1
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ChIMES
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DFT-PBE
| -3,355.065259
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{"case": "1", "class": "1", "cumul_frames": 50, "data_source": "DFT", "eff._alc": 1.0, "first_frame": 25, "good/bad": NaN, "input": {"energy_cutoff": "1000 eV"}, "labeling_method": "PBE", "last_frame": 49, "path": "/p/lustre2/rlindsey/ChIMES_Carbon-210317/generate_models-DFTBref/al_2+3+4b-O20_10_4-postMioPBE/ALC-2/refit_with_O20-10-4_rc_4.5_3.125_3.125-noVDW/all.novdw.OUTCAR-fixed-reDFT.xyzf ", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "in header", "energy": "in header"}, "real_alc": 1.0, "rho_(gcc)": 2.67, "t_(k)": "3000", "total_frames": 25, "hash": "6903293061582764910245072725493452987438593074115035573396595005949990458514734662827399233060898910509719258341585085141084168926485295183119847931452228", "id": "MD_6903293061582764910245072"}
|
PO_2484896430751522081145151
|
248489643075152208114515126532266038513597755154266476978981827569160655143911886269562700559120563510167689856467734773195476013864805131730904014871778
| 2025-07-29T11:59:30
|
DS_bkm2tahmkd0o_0
| 1
|
ChIMES
|
DFT-PBE
| -3,348.541456
|
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data/MD/5072/MD_6903293061582764910245072.json
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data/MD/4374/MD_4594263582019193076314374.json
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DS_bkm2tahmkd0o_0
| 1
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ChIMES
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DFT-PBE
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data/MD/5072/MD_6903293061582764910245072.json
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data/MD/4374/MD_4594263582019193076314374.json
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| 2025-07-29T11:59:30
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DS_bkm2tahmkd0o_0
| 1
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ChIMES
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DFT-PBE
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[
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data/MD/5072/MD_6903293061582764910245072.json
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data/MD/4374/MD_4594263582019193076314374.json
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| 2025-07-29T11:59:30
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DS_bkm2tahmkd0o_0
| 1
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ChIMES
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DFT-PBE
| -3,350.331384
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DS_bkm2tahmkd0o_0
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DS_bkm2tahmkd0o_0
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DS_bkm2tahmkd0o_0
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DS_bkm2tahmkd0o_0
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DS_bkm2tahmkd0o_0
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ChIMES
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DS_bkm2tahmkd0o_0
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| 2025-07-29T11:59:31
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DS_bkm2tahmkd0o_0
| 1
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ChIMES
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DFT-PBE
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data/MD/3432/MD_3413986433960343377343432.json
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| 2025-07-29T11:59:31
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DS_bkm2tahmkd0o_0
| 1
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ChIMES
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DFT-PBE
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| 2025-07-29T11:59:31
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DS_bkm2tahmkd0o_0
| 1
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ChIMES
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DFT-PBE
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| 2025-07-29T11:59:31
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DS_bkm2tahmkd0o_0
| 1
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ChIMES
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DFT-PBE
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data/MD/3275/MD_9448001859175310634053275.json
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data/MD/3432/MD_3413986433960343377343432.json
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