ANI-2x -- ColabFit
Collection
Datasets from the ANI-2x collection in ColabFit format
•
4 items
•
Updated
Datasets:
Dataset Viewer (First 5GB)
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_1000871903775124078301782
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| 2025-04-16T17:32:22
|
DS_gjr8gi1tb8wh_0
| 1
|
ORCA 4.2.1
|
DFT-B973c
| -8,315.839897
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[] | null | null | null | null | null | null | 0.403728
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H8O4
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H2O
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A2B
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[
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| 2
| 0
|
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[
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"ANI-2x-wB97MD3BJ-def2TZVPP__natoms_012__ix_652884",
"ANI-2x-B973c-def2mTZVP__natoms_012__ix_652798"
] | null |
data/MD/5241/MD_4613576498816889670575241.json
|
data/MD/4646/MD_3817247696815526970084646.json
| null |
{"dipole": [-0.16662819683551788, -0.4954288899898529, 0.21667274832725525], "force-corrections": [[-0.00022833251568954438, 3.715370985446498e-05, -0.0003082788607571274], [-0.00018858422117773443, 9.519633749732748e-05, -0.00012380664702504873], [-1.60380204761168e-05, -5.9609210438793525e-05, -5.385691565606976e-06], [-5.204278295423137e-06, -0.0001295476104132831, 4.459730189410038e-05], [-2.9010921934968792e-05, 9.259609328182705e-07, -6.852111255284399e-06], [-8.5218642198015e-05, 2.980082399517414e-06, 3.918515722034499e-05], [0.0002827468852046877, 6.993650458753109e-05, 0.0002464454446453601], [0.00019543255621101707, 5.6929591664811596e-05, 7.757663115626201e-05], [-0.00040445406921207905, 0.00025573151651769876, -0.00031187309650704265], [-5.447295916383155e-05, -0.00041163500281982124, 6.507615034934133e-05], [-5.5134361900854856e-05, 4.603348315868061e-06, 4.3898107833229005e-06], [0.0005882667610421777, 7.733474194537848e-05, 0.0002789258724078536]], "hash": "3817247696815526970084646317753877128172016732351483552122537685995236042057386343916352928652790515790875559884935977897058271301258261947022571246275311", "id": "MD_3817247696815526970084646"}
|
{"basis_set": "def2m-TZVP", "input": "! b97-3c engrad ScfConvForced tightscf\n%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P DFTD GRAD] 1 end", "hash": "4613576498816889670575241822179307465861446302524857636597540846719177297465808115371619204894626644552837975288663356040385521150429624614031127786873779", "id": "MD_4613576498816889670575241"}
|
PO_1000877595360183135054969
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| 2025-04-16T18:33:37
|
DS_gjr8gi1tb8wh_0
| 1
|
ORCA 4.2.1
|
DFT-B973c
| -14,143.520404
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[] | null | null | null | null | null | null | 5.661204
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C10H15NO
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C10H15NO
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A15B10CD
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[
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"ANI-2x-wB97MD3BJ-def2TZVPP__natoms_027__ix_7453",
"ANI-2x-B973c-def2mTZVP__natoms_027__ix_7451"
] | null |
data/MD/5241/MD_4613576498816889670575241.json
|
data/MD/4067/MD_1165670718870269731944067.json
| null |
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|
{"basis_set": "def2m-TZVP", "input": "! b97-3c engrad ScfConvForced tightscf\n%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P DFTD GRAD] 1 end", "hash": "4613576498816889670575241822179307465861446302524857636597540846719177297465808115371619204894626644552837975288663356040385521150429624614031127786873779", "id": "MD_4613576498816889670575241"}
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PO_1000873552556768527372874
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| 2025-04-16T17:32:22
|
DS_gjr8gi1tb8wh_0
| 1
|
ORCA 4.2.1
|
DFT-B973c
| -25,014.721509
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DS_gjr8gi1tb8wh_0
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DS_gjr8gi1tb8wh_0
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data/MD/5241/MD_4613576498816889670575241.json
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PO_1000860787659367291041468
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DS_gjr8gi1tb8wh_0
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[
false,
false,
false
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C5H7NOS
|
C5H7NOS
|
A7B5CDE
|
[
"C",
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"O",
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[
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| 0
|
[
0,
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[
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"ANI-2x-B973c-def2mTZVP__natoms_015__ix_703793"
] | null |
data/MD/5241/MD_4613576498816889670575241.json
|
data/MD/2680/MD_9754694946130952103742680.json
| null |
{"dipole": [0.7319458723068237, 0.22299115359783173, -0.4509301483631134], "force-corrections": [[-0.0007556124473921955, 0.0005610302905552089, 0.00039057410322129726], [-3.822139842668548e-05, -0.0006932801916263998, -6.560905603691936e-05], [0.0004597717197611928, -0.001351477811113, 0.000458282622275874], [-0.00015973960398696363, -0.00025569371064193547, -0.00010600173845887184], [-0.00016994784527923912, 0.000796808279119432, -0.0007730961078777909], [-0.0008615102851763368, 0.0004049756098538637, 0.00039916473906487226], [-0.0005165577167645097, 0.0006361805135384202, 0.0010734873358160257], [-0.0007253789226524532, -0.001038085320033133, 0.00013679465337190777], [0.00032035037293098867, -0.001185199711471796, 3.368986290297471e-05], [0.0002679201716091484, -0.0009222079534083605, 0.0008727843523956835], [-6.322234548861161e-05, 0.0010347160277888179, -0.0007625855505466461], [-0.0005848841392435133, -5.529498594114557e-05, -0.0009171057026833296], [-0.00037826638435944915, -0.00030916513060219586, -0.0012394951190799475], [-0.0014023471157997847, 0.0009184833033941686, 0.00045886466978117824], [0.004607647657394409, 0.0014582108706235886, 4.0249065932584926e-05]], "hash": "9754694946130952103742680635447389382772885475020602508480565266602102849758788076496815152889410658440062197127597234060706468796279145536337509980852752", "id": "MD_9754694946130952103742680"}
|
{"basis_set": "def2m-TZVP", "input": "! b97-3c engrad ScfConvForced tightscf\n%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P DFTD GRAD] 1 end", "hash": "4613576498816889670575241822179307465861446302524857636597540846719177297465808115371619204894626644552837975288663356040385521150429624614031127786873779", "id": "MD_4613576498816889670575241"}
|
PO_1000803953130229542621038
|
10008039531302295426210383204394144930988714983262367380982471247930469508067089127195954991481815898215241400452943956616312068366240409941469716411417518
| 2025-04-16T18:41:25
|
DS_gjr8gi1tb8wh_0
| 1
|
ORCA 4.2.1
|
DFT-B973c
| -20,196.05505
|
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[] | null | null | null | null | null | null | 2.426171
| 1.145377
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CO_1227673381992646796333799
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false
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C3H6ClN3
|
C3ClH6N3
|
A6B3C3D
|
[
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[
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"ANI-2x-B973c-def2mTZVP__natoms_013__ix_888513"
] | null |
data/MD/5241/MD_4613576498816889670575241.json
|
data/MD/8364/MD_6042148849463034969668364.json
| null |
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|
{"basis_set": "def2m-TZVP", "input": "! b97-3c engrad ScfConvForced tightscf\n%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P DFTD GRAD] 1 end", "hash": "4613576498816889670575241822179307465861446302524857636597540846719177297465808115371619204894626644552837975288663356040385521150429624614031127786873779", "id": "MD_4613576498816889670575241"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. ANI-2x-B973c-def2mTZVP. ColabFit, 2024. https://doi.org/10.60732/d4e67cf8
Cite this dataset
Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. ANI-2x-B973c-def2mTZVP. ColabFit, 2024. https://doi.org/10.60732/d4e67cf8This 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_gjr8gi1tb8wh_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
ANI-2x-B973c-def2mTZVP
Description
ANI-2x-B973c-def2mTZVP is a portion of the ANI-2x dataset, which includes DFT-calculated energies for structures from 2 to 63 atoms in size containing H, C, N, O, S, F, and Cl. This portion of ANI-2x was calculated in ORCA at the B973c level of theory using the def2m-TZVP basis set. Configuration sets are divided by number of atoms per structure. Force corrections and dipoles are recorded in the metadata.
Dataset authors
Kate Huddleston, Roman Zubatyuk, Justin Smith, Adrian Roitberg, Olexandr Isayev, Ignacio Pickering, Christian Devereux, Kipton Barros
Publication
https://doi.org/10.1021/acs.jctc.0c00121
Original data link
https://doi.org/10.5281/zenodo.10108942
License
CC-BY-4.0
Number of unique molecular configurations
9642825
Number of atoms
146644476
Elements included
C, Cl, F, H, N, O, S
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:
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Size of the auto-converted Parquet files (First 5GB per split):
2.91 GB
Number of rows (First 5GB per split):
10,921,494
Estimated number of rows:
18,741,484