VQM24 -- ColabFit
Collection
Datasets from Vector-QM24 (https://doi.org/10.1038/s41597-025-05428-4) in ColabFit format
•
4 items
•
Updated
Datasets:
hash
string | 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 | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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|
PO_9949831522012054756344262
|
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| 2025-11-03T10:54:33
|
DS_fqtku6xqc1an_0
| 1
|
Psi4
|
DFT-ωB97X+D3
| -16,787.630233
| null | null | null | null | null | null | null | -10.333776
| null | null | null |
CO_4683653954823898826456904
|
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|
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|
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1.691368833988
],
[
-2.07727e-7,
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-1.691368834412
]
] |
[
false,
false,
false
] |
CSi2
|
CSi2
|
A2B
|
[
"C",
"Si"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
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14,
14
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| 2
| 0
|
[
0,
0,
0
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[
"Vector-QM24_DFT_saddles__DFT_saddles__0"
] | null |
data/MD/3117/MD_9204400245124716937603117.json
| null | null |
{"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"}
|
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|
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|
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| 2025-11-03T10:54:33
|
DS_fqtku6xqc1an_0
| 1
|
Psi4
|
DFT-ωB97X+D3
| -12,037.441168
| null | null | null | null | null | null | null | -24.759939
| null | null | null |
CO_6869350987665193949941556
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[
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],
[
2.170007271705,
0.193428511392,
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]
] |
[
false,
false,
false
] |
H4O2Si
|
H4O2Si
|
A4B2C
|
[
"H",
"O",
"Si"
] |
[
0.5714285714285714,
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[
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| 3
| 0
|
[
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0,
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] |
[
"Vector-QM24_DFT_saddles__DFT_saddles__1"
] | null |
data/MD/3117/MD_9204400245124716937603117.json
| null | null |
{"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"}
|
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|
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| 2025-11-03T10:54:33
|
DS_fqtku6xqc1an_0
| 1
|
Psi4
|
DFT-ωB97X+D3
| -9,945.285841
| null | null | null | null | null | null | null | -12.176655
| null | null | null |
CO_5241529490068071757318968
|
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],
[
0.000090542863,
2.13433e-7,
1.903074839465
]
] |
[
false,
false,
false
] |
C2Si
|
C2Si
|
A2B
|
[
"C",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
6,
14,
6
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DFT_saddles__DFT_saddles__2"
] | null |
data/MD/3117/MD_9204400245124716937603117.json
| null | null |
{"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"}
|
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| 2025-11-03T10:54:33
|
DS_fqtku6xqc1an_0
| 1
|
Psi4
|
DFT-ωB97X+D3
| -22,497.7292
| null | null | null | null | null | null | null | -19.797804
| null | null | null |
CO_4152530433644860019643813
|
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],
[
-0.763465143884,
1.359831873638,
1.277474727703
]
] |
[
false,
false,
false
] |
H3ClOSi
|
ClH3OSi
|
A3BCD
|
[
"Cl",
"H",
"O",
"Si"
] |
[
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] |
[
8,
14,
17,
1,
1,
1
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DFT_saddles__DFT_saddles__3"
] | null |
data/MD/3117/MD_9204400245124716937603117.json
| null | null |
{"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"}
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| 2025-11-03T10:54:33
|
DS_fqtku6xqc1an_0
| 1
|
Psi4
|
DFT-ωB97X+D3
| -5,087.704715
| null | null | null | null | null | null | null | -20.816883
| null | null | null |
CO_5962454332195295919257534
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[
1.676505311682,
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] |
[
false,
false,
false
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H4N2O
|
H4N2O
|
A4B2C
|
[
"H",
"N",
"O"
] |
[
0.5714285714285714,
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[
7,
8,
7,
1,
1,
1,
1
] | 7
| 3
| 0
|
[
0,
0,
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[
"Vector-QM24_DFT_saddles__DFT_saddles__4"
] | null |
data/MD/3117/MD_9204400245124716937603117.json
| null | null |
{"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"}
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| 2025-11-03T10:54:33
|
DS_fqtku6xqc1an_0
| 1
|
Psi4
|
DFT-ωB97X+D3
| -21,254.367268
| null | null | null | null | null | null | null | -19.25813
| null | null | null |
CO_1228182727939808833458907
|
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[
1.942384232589,
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]
] |
[
false,
false,
false
] |
CHNSSi
|
CHNSSi
|
ABCDE
|
[
"C",
"H",
"N",
"S",
"Si"
] |
[
0.2,
0.2,
0.2,
0.2,
0.2
] |
[
6,
7,
14,
16,
1
] | 5
| 5
| 0
|
[
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[
"Vector-QM24_DFT_saddles__DFT_saddles__5"
] | null |
data/MD/3117/MD_9204400245124716937603117.json
| null | null |
{"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"}
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| 2025-11-03T10:54:33
|
DS_fqtku6xqc1an_0
| 1
|
Psi4
|
DFT-ωB97X+D3
| -25,479.648103
| null | null | null | null | null | null | null | -25.499336
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CO_1053660868565465264966911
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[
0.965299032291,
1.679799891878,
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]
] |
[
false,
false,
false
] |
C2H3ClS
|
C2ClH3S
|
A3B2CD
|
[
"C",
"Cl",
"H",
"S"
] |
[
0.2857142857142857,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] |
[
6,
6,
17,
16,
1,
1,
1
] | 7
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DFT_saddles__DFT_saddles__6"
] | null |
data/MD/3117/MD_9204400245124716937603117.json
| null | null |
{"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"}
|
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|
PO_1147610253015857037842531
|
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| 2025-11-03T10:54:33
|
DS_fqtku6xqc1an_0
| 1
|
Psi4
|
DFT-ωB97X+D3
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End of preview. Expand
in Data Studio
Cite this dataset
Khan, D., Benali, A., Kim, S. Y. H., Rudorff, G. F., and Lilienfeld, O. A. Vector-QM24 DFT saddles. ColabFit, 2025. https://doi.org/None
Cite this dataset
Khan, D., Benali, A., Kim, S. Y. H., Rudorff, G. F., and Lilienfeld, O. A. Vector-QM24 DFT saddles. ColabFit, 2025. https://doi.org/NoneThis 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_fqtku6xqc1an_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Vector-QM24 DFT saddles
Description
Structures from Vector-QM24 (VQM24) that converged to saddle points during relaxation, with properties calculated using DFT. Vector-QM24 is a quantum chemistry dataset of ~836 thousand small organic and inorganic molecules. Dataset covers all possible neutral closed-shell small organic and inorganic molecules with up to five heavy (p-block) atoms: C, N, O, F, Si, P, S, Cl, Br.
Dataset authors
Danish Khan, Anouar Benali, Scott Y. H. Kim, Guido Falk von Rudorff, O. Anatole von Lilienfeld
Publication
https://doi.org/10.1038/s41597-025-05428-4
Original data link
https://doi.org/10.5281/zenodo.15442257
License
CC-BY-4.0
Number of unique molecular configurations
51072
Number of atoms
524617
Elements included
Br, C, Cl, F, H, N, O, P, S, Si
Properties included
energy, atomization energy
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
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Size of downloaded dataset files:
29.4 MB
Size of the auto-converted Parquet files:
29.4 MB
Number of rows:
51,073