OMol25 -- Open Molecules 2025 -- ColabFit
Collection
Datasets from Meta's Open Molecules 2025 in ColabFit format • 5 items • Updated
Datasets:
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_1001672247714023752228344 | 10016722477140237522283442020560094087193629176637146617282847864191682943194885489041011271658487905575057029626602693303007798610428185607517392802499470 | 2025-06-17T14:55:45 | DS_51sddg3b1bp1_0 | 1 | ORCA | ωB97M-V | -74,676.369937 | [
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-0.334... | null | null | null | null | null | null | null | 1.441955 | 0.303432 | null | CO_2438086417653360070360127 | 2438086417653360070360127811398682968007765482850399388254539415302739240995629364606260423787139512861684746394716053058803644455421109812671103635792494 | 4959065160154075035574067710702906179123694553428529964366421128101776825591358168511048958238148622789575686322981313462679062576262801024201746966126639 | [
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[
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[
1.978555,
... | [
false,
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false
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... | 68 | 5 | 0 | [
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"OMol25_neutral_validation_data0029_31"
] | null | data/MD/1343/MD_1194689903306296456721343.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C26H31N3O5S3", "data_id": "orbnet_denali", "homo_energy": [-7.453198632074187], "homo_lumo_gap": [7.2845424614951595], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [148.000021014711, 148.000021014711, 296.000042029421], "lowdin_charges": [-0.001209, -0.350951, 0.006157, 0.000654, -0.100031, -0.245824, -0.094989, -0.02459, -0.624859, -0.023762, -0.189946, -0.325614, 0.921149, -0.481343, -0.13631, -0.027757, -0.479592, -0.0504, -0.234942, -0.457892, 1.111352, -0.181315, -0.189423, -0.138878, -0.500181, -0.052862, -0.248579, -0.485064, 1.121758, -0.165597, -0.201398, -0.130765, -0.147411, -0.098738, -0.369437, 0.109073, 0.039141, 0.108725, 0.100951, 0.107323, 0.109117, 0.108044, 0.091836, 0.103698, 0.075897, 0.109536, 0.109614, 0.134553, 0.130779, 0.111023, 0.056414, 0.082431, 0.110774, 0.134576, 0.124365, 0.118184, 0.084349, 0.131013, 0.093337, 0.109543, 0.118445, 0.11326, 0.125068, 0.13112, 0.134165, 0.13335, 0.1336, 0.115287], "mulliken_charges": [-0.938126, 0.193604, -0.802274, -0.870957, -0.317974, -0.679798, -0.598965, -0.886349, 0.250072, -0.725776, -0.105808, -0.042898, -0.157949, 0.1235, 0.226384, -0.835444, 1.251362, -1.710366, 0.965481, 0.889844, -0.386016, -0.533661, -1.255816, 0.078921, 0.907156, -1.341526, 0.18329, 0.288272, -0.300846, -0.413796, -0.617539, -0.392008, -0.512096, -1.632857, -0.061973, -0.633787, 0.039197, 0.370919, 0.355219, 0.35324, 0.372857, 0.383006, 0.291517, 0.416808, 0.151402, 0.430532, 0.340834, 0.438777, 0.358351, 0.314593, 0.452068, 0.429095, 0.421449, 0.386164, 0.447102, 0.515011, 0.284979, 0.442323, 0.51151, 0.38098, 0.239891, 0.3615, 0.317868, 0.331665, 0.314522, 0.251432, 0.371025, 0.32088], "n_basis": 1690, "n_scf_steps": 16, "nbo_charges": [-0.40484, -0.20627, -0.42178, -0.42263, -0.27781, -0.0734, -0.76515, -0.77179, 0.76573, -0.75476, 0.00081, -0.34105, 0.24013, -0.1969, -0.14053, -0.13316, -0.24297, -0.19966, -0.09813, -0.16082, 0.45773, -0.46959, -0.21048, -0.42756, 0.02649, -0.33284, -0.07779, -0.20804, 0.38375, -0.45496, -0.05182, -0.52646, -0.07167, -0.22257, 0.68445, -0.58727, -0.41139, 0.22188, 0.22743, 0.21698, 0.21308, 0.20795, 0.29125, 0.21382, 0.28172, 0.23674, 0.29505, 0.20164, 0.18636, 0.16338, 0.518, 0.25501, 0.22022, 0.23203, 0.22237, 0.22769, 0.23418, 0.20815, 0.21745, 0.21844, 0.21478, 0.21668, 0.19458, 0.16361, 0.1999, 0.17419, 0.21219, 0.21825], "nl_energy": 29.80666260120739, "num_atoms": 68, "num_ecp_electrons": 0, "num_electrons": 296, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "orbnet_denali/orbnet_saltcomplex_22340_CHEMBL380061_Choline_2e86b86475f6eaa821afe8d0e9cf9c3b70da4f42a8ae5fdada19d1716e835ace_822557_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "11946899033062964567213430976729898856510899074193887892625596045308108729080411848687175799147655344561612353857089463919703056572726909810961715951419883", "id": "MD_1194689903306296456721343"} |
PO_1001697112850806171118077 | 10016971128508061711180778588537653883214179222851879794156338578739741257508320618289732520660567718445550799417790899385303264021396503622915778227016017 | 2025-06-17T14:55:45 | DS_51sddg3b1bp1_0 | 1 | ORCA | ωB97M-V | -52,627.626306 | [
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-0.05610... | null | null | null | null | null | null | null | 1.730153 | 0.43729 | null | CO_4000926640211022411178914 | 400092664021102241117891457551442250208078831704131899853861932990967902374197786249243328833736783363844476543104059070168818853290556055011367138863337 | 8851874426919211987308050336493749243619031992000624973594233175762399024209811646686599724593815780831623852225008422000861044263414947312132970246324614 | [
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[
3.6... | [
false,
false,
false
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"C",
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"OMol25_neutral_validation_data0029_264"
] | null | data/MD/6169/MD_6715797066473504107656169.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "C13H16K1N1O5S1", "data_id": "orbnet_denali", "homo_energy": [-8.208477862566525], "homo_lumo_gap": [7.914894218749627], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [87.999910684296, 87.999910684296, 175.999821368592], "lowdin_charges": [-0.073624, -0.193899, -0.417005, -0.020211, -0.112494, -0.453012, 0.044281, 0.066041, -0.146454, -0.665922, 0.062606, -0.138051, -0.388022, -0.311138, -0.136142, -0.137104, -0.184704, -0.079648, 1.046876, -0.407375, 0.988407, 0.076844, 0.077956, 0.079323, 0.088741, 0.125108, 0.082742, 0.062602, 0.159126, 0.166901, 0.081996, 0.126648, 0.092012, 0.11684, 0.064585, 0.13295, 0.122223], "mulliken_charges": [-1.355017, -0.440043, 1.879708, -0.608086, 0.187314, -0.631844, -0.563788, 0.309597, -1.881608, 0.798656, -0.670512, -0.770158, 1.717113, 0.001794, -0.894836, -0.077281, -0.290871, -0.44841, -0.36356, -0.14178, 0.853308, 0.414831, 0.307016, 0.296641, 0.160543, 0.450725, -1.496982, 0.432389, 0.63017, 0.377456, 0.446495, 0.358333, -0.254384, 0.463245, -0.061987, 0.398585, 0.467229], "n_basis": 944, "n_scf_steps": 15, "nl_energy": 17.789881699411424, "num_atoms": 37, "num_ecp_electrons": 0, "num_electrons": 176, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "orbnet_denali/orbnet_saltcomplex_66587_CHEMBL308450_Potassium_0270ee2d00b8e54127e3eaa74faf41d3e6c03b69a08af9d76df8c69920fa901c_2256358_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "6715797066473504107656169655176282789752437735009170342145455359469319085535862705265756338528578456902767225983934342643031286194336415486902093498706321", "id": "MD_6715797066473504107656169"} |
PO_1001677410879897943466732 | 10016774108798979434667320953310199261369877619011676814984490346375328610861174506532859506460773305684213276590386413948766766627077228248488193907284268 | 2025-06-17T14:55:47 | DS_51sddg3b1bp1_0 | 1 | ORCA | ωB97M-V | -153,469.299291 | [
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2.000523... | null | null | null | null | null | null | null | 4.267583 | 0.718684 | null | CO_5026722985643570836568659 | 5026722985643570836568659635511770590120090963209685956884055591527719545747648746815206627569807227632315883083914608788449856716068171504964000041013355 | 10970397177357905872407274353351374505070502781075403011080181247431263820885374200415721682565038422911122696034078248645188735639713827428803548107059701 | [
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false,
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"Cl",
"H",
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"OMol25_neutral_validation_data0036_263"
] | null | data/MD/3349/MD_5442388474577933674863349.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br1C18Cl2H22N5O5S2", "data_id": "spice", "homo_energy": [-8.909007784377836], "homo_lumo_gap": [8.960192401489671], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [153.000016868002, 153.000016868002, 306.000033736003], "lowdin_charges": [0.06161, 0.048609, 0.050538, -0.285034, -0.314581, 0.678095, 0.717183, 0.668066, 0.045704, 1.03874, -0.589236, -0.559074, -0.465735, -0.581422, -0.262101, -1.029699, -0.083613, -0.047647, -0.052616, -0.646709, -0.623203, -0.246456, 0.12004, 0.043434, 0.115974, 0.000749, 0.001339, -0.062697, -0.064691, -0.059161, -0.364451, -0.17065, 0.74894, 0.10603, 0.111567, 0.120702, 0.124163, 0.156138, 0.14161, 0.099107, 0.132494, 0.085568, 0.080144, 0.081553, 0.079937, 0.09151, 0.076383, 0.078526, 0.081498, 0.031475, 0.072702, 0.079048, 0.082156, 0.120873, 0.136572], "mulliken_charges": [-0.565713, -0.61907, -0.673617, -0.647842, -0.745807, -0.18596, -0.164707, -0.111236, -0.645551, 0.053324, 0.678328, 0.856267, -0.080445, 0.422315, -0.503168, 0.203196, -0.601191, -0.47543, -0.197058, 0.305897, 0.261628, -0.216674, -0.163457, -0.084862, 0.167595, -0.348317, -1.319872, -1.042011, -1.299198, -1.442784, 0.824431, 0.016651, 1.400835, 0.424997, 0.424722, 0.392531, 0.398382, 0.261545, 0.303768, 0.116233, 0.316027, 0.34422, 0.337624, 0.325541, 0.346327, 0.337376, 0.298844, 0.370771, 0.487443, 0.030193, 0.322638, 0.482584, 0.253203, -0.092554, 0.461091], "n_basis": 1490, "n_scf_steps": 14, "nbo_charges": [-0.60461, -0.62847, -0.61834, -0.88634, -0.92769, 0.04465, 0.04378, 0.10311, -0.46705, 0.47101, 0.78044, 0.67547, 0.6727, 0.2276, -0.06965, -0.37122, -0.24329, -0.11213, -0.17118, -0.0273, -0.04744, -0.31969, -0.61932, -0.6183, -0.62364, -0.86061, -0.70703, -0.42252, -0.61371, -0.60028, -0.20621, -0.14003, 2.24312, 0.22388, 0.24076, 0.23475, 0.2696, 0.42296, 0.41007, 0.3924, 0.42593, 0.24668, 0.21939, 0.22386, 0.20609, 0.22414, 0.1827, 0.20849, 0.21142, 0.21951, 0.21409, 0.20757, 0.21179, 0.18435, 0.26372], "nl_energy": 31.955699918992472, "num_atoms": 55, "num_ecp_electrons": 0, "num_electrons": 306, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "spice/SPICE_Amino_Acid_Ligand_v1_0_spice_94Y_VAL_1_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "5442388474577933674863349668737221067992507951138648407482058945177138352633941491526604931112552322523889381525181500979758982621223565323780768938991202", "id": "MD_5442388474577933674863349"} |
PO_1001886620094385117705645 | 10018866200943851177056452387284404140327925748398519614320963413775887727659671796245229309132361454647705011215754922078922407688556440005348628438094201 | 2025-06-17T14:54:04 | DS_51sddg3b1bp1_0 | 1 | ORCA | ωB97M-V | -48,206.153827 | [
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Cite this dataset
Levine, D. S., Shuaibi, M., Spotte-Smith, E. W. C., Taylor, M. G., Hasyim, M. R., Michel, K., Batatia, I., Csányi, G., Dzamba, M., Eastman, P., Frey, N. C., Fu, X., Gharakhanyan, V., Krishnapriyan, A. S., Rackers, J. A., Raja, S., Rizvi, A., Rosen, A. S., Ulissi, Z., Vargas, S., Zitnick, C. L., Blau, S. M., and Wood, B. M. OMol25 neutral validation. ColabFit, 2025. https://doi.org/10.60732/0d5818c5
Cite this dataset
Levine, D. S., Shuaibi, M., Spotte-Smith, E. W. C., Taylor, M. G., Hasyim, M. R., Michel, K., Batatia, I., Csányi, G., Dzamba, M., Eastman, P., Frey, N. C., Fu, X., Gharakhanyan, V., Krishnapriyan, A. S., Rackers, J. A., Raja, S., Rizvi, A., Rosen, A. S., Ulissi, Z., Vargas, S., Zitnick, C. L., Blau, S. M., and Wood, B. M. OMol25 neutral validation. ColabFit, 2025. https://doi.org/10.60732/0d5818c5This 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_51sddg3b1bp1_0
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Dataset Name
OMol25 neutral validation
Description
The neutral validation set from OMol25. From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecules, metal complexes, electrolytes, and community datasets. OMol25 was generated at the ω B97M-V/def2-TZVPD level of theory.
Dataset authors
Daniel S. Levine, Muhammed Shuaibi, Evan Walter Clark Spotte-Smith, Michael G. Taylor, Muhammad R. Hasyim, Kyle Michel, Ilyes Batatia, Gábor Csányi, Misko Dzamba, Peter Eastman, Nathan C. Frey, Xiang Fu, Vahe Gharakhanyan, Aditi S. Krishnapriyan, Joshua A. Rackers, Sanjeev Raja, Ammar Rizvi, Andrew S. Rosen, Zachary Ulissi, Santiago Vargas, C. Lawrence Zitnick, Samuel M. Blau, Brandon M. Wood
Publication
https://doi.org/10.48550/arXiv.2505.08762
Original data link
https://huggingface.co/facebook/OMol25
License
CC-BY-4.0
Number of unique molecular configurations
27697
Number of atoms
1238644
Elements included
B, Br, C, Ca, Cl, F, H, I, K, Li, Mg, N, Na, O, P, S, Si
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 downloaded dataset files:
72.1 MB
Size of the auto-converted Parquet files:
72.1 MB
Number of rows:
27,698