VQM24 -- ColabFit
Collection
Datasets from Vector-QM24 (https://doi.org/10.1038/s41597-025-05428-4) in ColabFit format
•
4 items
•
Updated
Dataset Viewer
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_9319710286732244128489313
|
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| 2025-11-03T11:00:27
|
DS_omu9mmep33g6_0
| 1
|
Psi4
|
DFT-ωB97X+D3
| -154,698.785304
| null | null | null | null | null | null | null | -19.929685
| null | null | null |
CO_1152416578829855071047314
|
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|
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|
[
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[
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] |
[
false,
false,
false
] |
C2HBr2Cl
|
Br2C2ClH
|
A2B2CD
|
[
"Br",
"C",
"Cl",
"H"
] |
[
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] |
[
35,
6,
35,
6,
17,
1
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DFT_uniques__DFT_uniques__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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| 2025-11-03T11:00:27
|
DS_omu9mmep33g6_0
| 1
|
Psi4
|
DFT-ωB97X+D3
| -154,698.786035
| null | null | null | null | null | null | null | -19.930416
| null | null | null |
CO_1663082354642224905997715
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[
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[
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] |
[
false,
false,
false
] |
C2HBr2Cl
|
Br2C2ClH
|
A2B2CD
|
[
"Br",
"C",
"Cl",
"H"
] |
[
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] |
[
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6,
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| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DFT_uniques__DFT_uniques__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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| 2025-11-03T11:00:27
|
DS_omu9mmep33g6_0
| 1
|
Psi4
|
DFT-ωB97X+D3
| -154,732.384867
| null | null | null | null | null | null | null | -26.248587
| null | null | null |
CO_5315067751862473639120460
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[
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] |
[
false,
false,
false
] |
C2H3Br2Cl
|
Br2C2ClH3
|
A3B2C2D
|
[
"Br",
"C",
"Cl",
"H"
] |
[
0.25,
0.25,
0.125,
0.375
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[
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6,
17,
35,
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1
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| 4
| 0
|
[
0,
0,
0
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[
"Vector-QM24_DFT_uniques__DFT_uniques__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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| 2025-11-03T11:00:27
|
DS_omu9mmep33g6_0
| 1
|
Psi4
|
DFT-ωB97X+D3
| -154,732.536966
| null | null | null | null | null | null | null | -26.400687
| null | null | null |
CO_1937592162626616895636287
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] |
[
false,
false,
false
] |
C2H3Br2Cl
|
Br2C2ClH3
|
A3B2C2D
|
[
"Br",
"C",
"Cl",
"H"
] |
[
0.25,
0.25,
0.125,
0.375
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[
35,
6,
35,
6,
17,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
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[
"Vector-QM24_DFT_uniques__DFT_uniques__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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| 2025-11-03T11:00:27
|
DS_omu9mmep33g6_0
| 1
|
Psi4
|
DFT-ωB97X+D3
| -154,732.569789
| null | null | null | null | null | null | null | -26.433509
| null | null | null |
CO_4476188884625525750784342
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[
false,
false,
false
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C2H3Br2Cl
|
Br2C2ClH3
|
A3B2C2D
|
[
"Br",
"C",
"Cl",
"H"
] |
[
0.25,
0.25,
0.125,
0.375
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[
17,
6,
35,
6,
35,
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| 4
| 0
|
[
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[
"Vector-QM24_DFT_uniques__DFT_uniques__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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| 2025-11-03T11:00:27
|
DS_omu9mmep33g6_0
| 1
|
Psi4
|
DFT-ωB97X+D3
| -144,892.091662
| null | null | null | null | null | null | null | -21.21157
| null | null | null |
CO_4020350778915805230359002
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] |
[
false,
false,
false
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C2HBr2F
|
Br2C2FH
|
A2B2CD
|
[
"Br",
"C",
"F",
"H"
] |
[
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
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[
35,
6,
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9,
1
] | 6
| 4
| 0
|
[
0,
0,
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] |
[
"Vector-QM24_DFT_uniques__DFT_uniques__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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|
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|
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| 2025-11-03T11:00:27
|
DS_omu9mmep33g6_0
| 1
|
Psi4
|
DFT-ωB97X+D3
| -144,892.164632
| null | null | null | null | null | null | null | -21.28454
| null | null | null |
CO_4659123198902353985000221
|
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|
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|
[
[
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[
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[
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] |
[
[
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[
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],
[
-1.008989345699,
2.20501021621,
0.000065724501
]
] |
[
false,
false,
false
] |
C2HBr2F
|
Br2C2FH
|
A2B2CD
|
[
"Br",
"C",
"F",
"H"
] |
[
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] |
[
9,
6,
35,
6,
35,
1
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
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C2H3Br2F
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Br2C2FH3
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A3B2C2D
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C2H3Br2F
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Br2C2FH3
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A3B2C2D
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C2Br2
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BrC
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AB
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C2H2Br2
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BrCH
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ABC
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DS_omu9mmep33g6_0
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DFT-ωB97X+D3
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C2H2Br2
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BrCH
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ABC
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DS_omu9mmep33g6_0
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Psi4
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DFT-ωB97X+D3
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CO_9116428775507503070929446
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C2H4Br2
|
BrCH2
|
A2BC
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DS_omu9mmep33g6_0
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Psi4
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DFT-ωB97X+D3
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CO_1190191521875209534089201
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C2H4Br2
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BrCH2
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A2BC
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DS_omu9mmep33g6_0
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Psi4
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DFT-ωB97X+D3
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CO_4179193407639521873424993
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C2HBr2N
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Br2C2HN
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A2B2CD
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DS_omu9mmep33g6_0
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Psi4
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DFT-ωB97X+D3
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CO_6773656424337966089657857
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C2HBr2N
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Br2C2HN
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A2B2CD
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DS_omu9mmep33g6_0
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Psi4
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DFT-ωB97X+D3
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CO_7603552567319215889541092
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C2HBr2N
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Br2C2HN
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A2B2CD
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DS_omu9mmep33g6_0
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Psi4
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DFT-ωB97X+D3
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CO_2711890556982026922143477
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C2HBr2N
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Br2C2HN
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A2B2CD
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DS_omu9mmep33g6_0
| 1
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Psi4
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DFT-ωB97X+D3
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CO_6438159084687011047818757
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C2HBr2N
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Br2C2HN
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A2B2CD
|
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DS_omu9mmep33g6_0
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Psi4
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DFT-ωB97X+D3
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CO_9559173003147788375916613
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C2HBr2N
|
Br2C2HN
|
A2B2CD
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PO_1081571295938914353592356
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| 2025-11-03T11:00:27
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DS_omu9mmep33g6_0
| 1
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Psi4
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DFT-ωB97X+D3
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CO_3542281224414310729557096
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C2H5Br2N
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C2H5Br2N
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Br2C2H5N
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C2H5Br2N
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Br2C2H5N
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data/MD/3117/MD_9204400245124716937603117.json
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DS_omu9mmep33g6_0
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C2H2Br2O
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Br2C2H2O
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data/MD/3117/MD_9204400245124716937603117.json
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DS_omu9mmep33g6_0
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C2H2Br2O
|
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[
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[
0.481322270929,
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]
] |
[
false,
false,
false
] |
C2H3Br2P
|
Br2C2H3P
|
A3B2C2D
|
[
"Br",
"C",
"H",
"P"
] |
[
0.25,
0.25,
0.375,
0.125
] |
[
35,
6,
15,
35,
6,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
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[
"Vector-QM24_DFT_uniques__DFT_uniques__69"
] | 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_6092945229761238306851378
|
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| 2025-11-03T11:00:27
|
DS_omu9mmep33g6_0
| 1
|
Psi4
|
DFT-ωB97X+D3
| -151,498.23039
| null | null | null | null | null | null | null | -27.217121
| null | null | null |
CO_4301072871417850793076607
|
4301072871417850793076607436859003168757241533189812631799823542507813424838766832028407411088959939290733589858560147987245589752898180770070262828093577
|
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[
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[
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[
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0
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[
[
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[
0.046720497431,
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] |
[
false,
false,
false
] |
C2H3Br2P
|
Br2C2H3P
|
A3B2C2D
|
[
"Br",
"C",
"H",
"P"
] |
[
0.25,
0.25,
0.375,
0.125
] |
[
35,
6,
6,
15,
35,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DFT_uniques__DFT_uniques__70"
] | 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"}
|
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 uniques. 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 uniques. 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_omu9mmep33g6_0
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Dataset Name
Vector-QM24 DFT uniques
Description
Structures from Vector-QM24 (VQM24) that represent constitutional isomers, or the most stable conformers, 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
258242
Number of atoms
2430476
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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Size of downloaded dataset files:
138 MB
Size of the auto-converted Parquet files:
138 MB
Number of rows:
258,243