VQM24 -- ColabFit
Collection
Datasets from Vector-QM24 (https://doi.org/10.1038/s41597-025-05428-4) in ColabFit format
•
4 items
•
Updated
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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|
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| 2025-10-31T14:26:46
|
DS_typ49f9r0b6v_0
| 1
|
Psi4
|
DFT-ωB97X+D3
| -28,622.208354
| null | null | null | null | null | null | null | -35.430215
| null | null | null |
CO_3210220909565197999791059
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[
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0.715702875099
]
] |
[
false,
false,
false
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C2H6P2Si
|
C2H6P2Si
|
A6B2C2D
|
[
"C",
"H",
"P",
"Si"
] |
[
0.18181818181818182,
0.5454545454545454,
0.18181818181818182,
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[
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| 4
| 0
|
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"Vector-QM24_DFT_all__DFT_all__524288"
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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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| 2025-10-31T14:26:46
|
DS_typ49f9r0b6v_0
| 1
|
Psi4
|
DFT-ωB97X+D3
| -98,729.931217
| null | null | null | null | null | null | null | -23.849646
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CO_9031799756861204190284338
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] |
[
false,
false,
false
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H3BrOSSi2
|
BrH3OSSi2
|
A3B2CDE
|
[
"Br",
"H",
"O",
"S",
"Si"
] |
[
0.125,
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0.25
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[
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| 5
| 0
|
[
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[
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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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| 2025-10-31T14:26:46
|
DS_typ49f9r0b6v_0
| 1
|
Psi4
|
DFT-ωB97X+D3
| -39,538.925719
| null | null | null | null | null | null | null | -28.742572
| null | null | null |
CO_5807531075364999536539295
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[
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] |
[
false,
false,
false
] |
H4OS2Si2
|
H4OS2Si2
|
A4B2C2D
|
[
"H",
"O",
"S",
"Si"
] |
[
0.4444444444444444,
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[
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1
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| 4
| 0
|
[
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[
"Vector-QM24_DFT_all__DFT_all__524290"
] | 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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| 2025-10-31T14:26:46
|
DS_typ49f9r0b6v_0
| 1
|
Psi4
|
DFT-ωB97X+D3
| -34,635.272172
| null | null | null | null | null | null | null | -22.699563
| null | null | null |
CO_7238542406461213699498675
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[
false,
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C2H4S3
|
C2H4S3
|
A4B3C2
|
[
"C",
"H",
"S"
] |
[
0.2222222222222222,
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[
16,
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16,
1,
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1
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| 3
| 0
|
[
0,
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[
"Vector-QM24_DFT_all__DFT_all__524291"
] | 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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| 2025-10-31T14:26:46
|
DS_typ49f9r0b6v_0
| 1
|
Psi4
|
DFT-ωB97X+D3
| -44,442.794205
| null | null | null | null | null | null | null | -26.952229
| null | null | null |
CO_8970331249802603920970592
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[
false,
false,
false
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CH4S4
|
CH4S4
|
A4B4C
|
[
"C",
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"S"
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[
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[
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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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| 2025-10-31T14:26:46
|
DS_typ49f9r0b6v_0
| 1
|
Psi4
|
DFT-ωB97X+D3
| -83,483.466278
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CO_3540265120339913777075144
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[
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] |
[
false,
false,
false
] |
C2H2BrOP
|
BrC2H2OP
|
A2B2CDE
|
[
"Br",
"C",
"H",
"O",
"P"
] |
[
0.14285714285714285,
0.2857142857142857,
0.2857142857142857,
0.14285714285714285,
0.14285714285714285
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[
8,
6,
6,
35,
15,
1,
1
] | 7
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DFT_all__DFT_all__524293"
] | 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_9058975007779899611279874
|
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| 2025-10-31T14:26:46
|
DS_typ49f9r0b6v_0
| 1
|
Psi4
|
DFT-ωB97X+D3
| -52,711.267613
| null | null | null | null | null | null | null | -25.512459
| null | null | null |
CO_1330994913344276674998391
|
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CH6OP2Si
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A6B2CDE
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CH6ClPS2
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CH5OPS2
|
CH5OPS2
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A5B2CDE
|
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data/MD/3117/MD_9204400245124716937603117.json
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{"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"}
|
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 all. 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 all. 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_typ49f9r0b6v_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 all
Description
All structures calculated for Vector-QM24 (VQM24) 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
784838
Number of atoms
8079877
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:
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