OMol25 -- Open Molecules 2025 -- ColabFit
Collection
Datasets from Meta's Open Molecules 2025 in ColabFit format
•
5 items
•
Updated
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_1001629505421177283389664
|
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| 2025-06-18T02:47:13
|
DS_k8m3sm6ves4u_0
| 1
|
ORCA
|
ωB97M-V
| -8,427.589913
|
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] | null | null | null | null | null | null | null | 0.321012
| 0.174374
| null |
CO_5819993607019009803478795
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|
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[
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] |
[
false,
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false
] |
C6H10O
|
C6H10O
|
A10B6C
|
[
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] |
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] | 17
| 3
| 0
|
[
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] |
[
"OMol25_train_4M_data0011_22710"
] | null |
data/MD/8551/MD_9044750965821086080128551.json
| null | null | null |
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C6H10O1", "data_id": "trans1x", "homo_energy": [-7.45782456769833, -7.457906201856404], "homo_lumo_gap": [7.613256004669515, 7.613119947739394], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [27.00000301955, 27.000003021883, 54.000006041433], "lowdin_charges": [-0.04914, -0.048519, -0.123269, -0.314098, -0.065561, -0.366898, -0.04747, 0.09772, 0.078212, 0.091292, 0.144658, 0.143034, 0.114493, 0.106798, 0.076724, 0.082164, 0.079862], "lowdin_spins": [-2e-06, -0.000119, -0.000101, 0.000133, 2.4e-05, 4.5e-05, 9e-06, -1e-06, 1e-06, -4e-06, -2e-06, 2e-06, 1e-06, 9e-06, 6e-06, 2e-06, -2e-06], "mulliken_charges": [-1.148114, 0.085665, -0.695546, 0.092305, -0.805437, 0.782251, -1.334004, 0.371936, 0.247043, 0.320438, 0.313782, 0.33844, 0.292131, 0.17086, 0.299451, 0.348931, 0.319867], "mulliken_spins": [-3.2e-05, -0.0002, -0.00012, 0.000192, 4.9e-05, 0.000153, -6e-05, 3e-06, 2e-06, -9e-06, 4e-06, -9e-06, 4e-06, 5e-06, 1.6e-05, 1e-06, 0.0], "n_basis": 352, "n_scf_steps": 25, "nbo_charges": [-0.66381, 0.25264, -0.73103, 0.35191, -0.47999, -0.26643, -0.59473, 0.22834, 0.22447, 0.24399, 0.20293, 0.14908, 0.22476, 0.22167, 0.2106, 0.21388, 0.21171], "nbo_spins": [2e-05, -0.00018, -0.0001, 0.00017, -2e-05, 9e-05, 0.0, 0.0, 0.0, -1e-05, 1e-05, -1e-05, 0.0, 2e-05, 1e-05, 0.0, 0.0], "nl_energy": 5.572468218769295, "num_atoms": 17, "num_ecp_electrons": 0, "num_electrons": 54, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "trans1x/t1x_rxn9950_3490_2683_0_1/orca.tar.zst", "spin": 1, "unrestricted": true, "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": "9044750965821086080128551643041454943113771067544688527250812350137795012031236125889312472380592987822393630359359989100984694833089254169655741063937755", "id": "MD_9044750965821086080128551"}
|
PO_1001679871172091507267395
|
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| 2025-06-18T02:35:54
|
DS_k8m3sm6ves4u_0
| 1
|
ORCA
|
ωB97M-V
| -11,118.058148
|
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] | null | null | null | null | null | null | null | 5.356156
| 2.724165
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CO_9949525380839646519894631
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|
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[
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C4H3F2N
|
C4F2H3N
|
A4B3C2D
|
[
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| 4
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|
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[
"OMol25_train_4M_data0009_37117"
] | null |
data/MD/2437/MD_1227223743397923499422437.json
| null | null | null |
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C4F2H3N1", "data_id": "reactivity", "homo_energy": [-10.009136909956979, -10.009218544115052], "homo_lumo_gap": [10.267073638081957, 10.267155272240029], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [25.999978097803, 25.999978096254, 51.999956194057], "lowdin_charges": [-0.252514, 0.072281, -0.107337, -0.266059, 0.148551, 0.104689, 0.072161, 0.03602, 0.033355, 0.158852], "lowdin_spins": [-2.4e-05, 7.7e-05, -5.2e-05, -6e-06, -2e-06, -2e-06, -1e-06, 4e-06, 5e-06, 0.0], "mulliken_charges": [0.190092, -0.766277, 0.216421, 0.110593, -0.407647, -0.178501, -0.192673, 0.300239, 0.384633, 0.343121], "mulliken_spins": [-4.3e-05, 0.000115, -6.6e-05, -9e-06, -1e-06, -1e-06, 1e-06, 3e-06, 1e-06, 0.0], "n_basis": 292, "n_scf_steps": 20, "nbo_charges": [0.20296, -0.33453, -0.15239, 0.62967, -0.28927, -0.30942, -0.32381, 0.20847, 0.20557, 0.16276], "nbo_spins": [-1e-05, 0.00013, -0.0001, -1e-05, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nl_energy": 5.677815870216155, "num_atoms": 10, "num_ecp_electrons": 0, "num_electrons": 52, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani1xbb/aniBB_010_463554_0_1/orca.tar.zst", "spin": 1, "unrestricted": true, "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": "12272237433979234994224373822530118427232156535540560233130431165732802921166641781205156252740176544512946571020767526120415300761711044401373699971200688", "id": "MD_1227223743397923499422437"}
|
PO_1001663036408221036166796
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| 2025-06-18T02:35:55
|
DS_k8m3sm6ves4u_0
| 1
|
ORCA
|
ωB97M-V
| -38,358.796418
|
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] | null | null | null | null | null | null | null | 22.881126
| 7.913384
| null |
CO_2233489557963079411747733
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C4H36N2O13", "data_id": "biomolecules", "homo_energy": [-8.950505148064996], "homo_lumo_gap": [9.059432326320538], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [88.999955165346, 88.999955165346, 177.999910330691], "lowdin_charges": [0.065516, -0.199432, -0.262696, -0.087895, -0.175392, -0.140034, -0.131925, 0.085785, 0.046603, 0.107432, 0.095156, 0.113947, 0.094945, 0.107426, 0.110274, 0.081036, 0.050708, 0.086229, 0.092445, -0.023186, 0.046005, -0.033645, 0.059218, 0.059202, -0.062415, -0.040926, 0.000454, -0.025821, 0.027831, 0.060375, -0.069184, 0.065414, 0.004683, -0.07889, 0.04319, 0.040206, -0.0374, -0.055815, 0.072954, -0.141327, 0.085204, -0.01904, -0.084608, 0.054409, -0.046939, -0.041037, 0.045487, 0.058142, -0.079378, -0.002241, 0.013282, -0.05342, -0.055598, 0.069532, 0.005151], "mulliken_charges": [-0.625667, 1.797335, -1.067191, -0.692912, -0.543902, -0.162269, -0.896071, 0.183149, 0.288953, 0.165064, 0.001588, 0.17745, 0.304196, 0.249881, 0.285864, 0.1743, 0.227385, 0.342563, 0.262424, 0.270657, 0.335401, -0.724415, 0.281198, 0.239321, -0.597871, 0.27238, 0.255593, -0.694267, 0.257561, 0.249978, -0.56312, 0.312306, 0.348466, -0.652087, 0.406699, 0.31111, -0.76825, 0.410347, 0.351876, -0.728237, 0.384446, 0.305769, -0.617746, 0.339951, 0.283474, -0.640003, 0.286471, 0.316855, -0.638261, 0.401381, 0.256694, -0.742819, 0.31935, 0.254391, -0.556742], "n_basis": 1066, "n_scf_steps": 12, "nbo_charges": [-0.92037, -0.08567, -0.10482, -0.77596, -0.28089, -0.69616, -0.44012, 0.40678, 0.37611, 0.22154, 0.21127, 0.18886, 0.50938, 0.22221, 0.23729, 0.37185, 0.19835, 0.20116, 0.19645, 0.49209, 0.48613, -0.97048, 0.51491, 0.48355, -0.99817, 0.48634, 0.46601, -0.97254, 0.47059, 0.51481, -0.98641, 0.49673, 0.50668, -1.01388, 0.49749, 0.48642, -0.96142, 0.50429, 0.51536, -1.07271, 0.47029, 0.49451, -0.95789, 0.50752, 0.47704, -0.9811, 0.49516, 0.4899, -0.96476, 0.48612, 0.48806, -0.99158, 0.49642, 0.49001, -0.98276], "nl_energy": 18.72684573855704, "num_atoms": 55, "num_ecp_electrons": 0, "num_electrons": 178, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/solvated_protein/outputs_241002/spf_925147_0_1/step1/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": "12402395459453763453532881069969523288666811970653369580022140418117285615595563477488841806991100366623767028453437855736681842859598695934086660811911737", "id": "MD_1240239545945376345353288"}
|
PO_1001683611873520904073057
|
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| 2025-06-18T02:02:26
|
DS_k8m3sm6ves4u_0
| 1
|
ORCA
|
ωB97M-V
| -101,988.441801
|
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DS_k8m3sm6ves4u_0
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DS_k8m3sm6ves4u_0
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DS_k8m3sm6ves4u_0
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data/MD/7031/MD_2959791297346749506727031.json
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C2H6N2O1", "data_id": "rgd", "homo_energy": [-6.791798683365918, -9.211244648950483], "homo_lumo_gap": [5.811154753819772, 9.327546112818629], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [19.999993959838, 19.999999663243, 39.999993623082], "lowdin_charges": [-0.087196, -0.368421, 0.15034, 0.071497, 0.073987, 0.07173, -0.004624, -0.243179, 0.138494, 0.101679, 0.095693], "lowdin_spins": [0.040448, 0.129692, 0.356002, 0.003477, -0.000319, -0.000319, -0.194114, -0.407994, 0.093342, -0.012812, -0.007403], "mulliken_charges": [-0.89981, 0.322526, -0.446402, 0.301298, 0.27396, 0.266775, -0.276015, -0.457595, 0.404777, 0.26378, 0.246705], "mulliken_spins": [0.07063, 0.030521, 0.456442, -0.007486, -0.013337, -0.009477, -0.203491, -0.432604, 0.128714, -0.016738, -0.003175], "n_basis": 242, "n_scf_steps": 44, "nbo_charges": [-0.67408, -0.01123, -0.24826, 0.2283, 0.24035, 0.23786, -0.41184, -0.47853, 0.40167, 0.36437, 0.35139], "nbo_spins": [0.04366, -0.00528, 0.47308, 0.00578, -0.00276, -0.00303, -0.20028, -0.45112, 0.14695, -0.00715, 0.00016], "nl_energy": 4.348393819883303, "num_atoms": 11, "num_ecp_electrons": 0, "num_electrons": 40, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.64987, "s_squared_dev": 0.64987, "source": "rgd_uks/MR_32662_0_6_0_1/orca.tar.zst", "spin": 1, "unrestricted": true, "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": "2959791297346749506727031974944232498542072500068369178918264627703924287929537163313547781891211358284633935580434030189979824903750611993612621836160222", "id": "MD_2959791297346749506727031"}
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| 2025-06-18T02:29:15
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DS_k8m3sm6ves4u_0
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ORCA
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"unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "your system is open-shell and RHF/RKS was chosenWILL SWITCH to UHF/UKS", "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": "1970379127434668219416187728498606635011457292227353254217473934302714479030459542290877760588402152864334035767384191835142511041203042737847945909036032", "id": "MD_1970379127434668219416187"}
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PO_1001658250953815126327290
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| 2025-06-18T10:27:37
|
DS_k8m3sm6ves4u_0
| 1
|
ORCA
|
ωB97M-V
| -207,439.011137
|
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DS_k8m3sm6ves4u_0
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data/MD/3294/MD_5273015060988571308013294.json
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PO_1001638995341503097969285
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| 2025-06-18T03:17:56
|
DS_k8m3sm6ves4u_0
| 1
|
ORCA
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ωB97M-V
| -231,537.781914
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DS_k8m3sm6ves4u_0
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data/MD/9619/MD_1300441029603274114729619.json
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{"basis_set": "def2-TZVPD", "charge": -1, "composition": "C5H9O1S1", "data_id": "reactivity", "homo_energy": [-2.476943624254053, 0.059783415095534836], "homo_lumo_gap": [5.99415132483364, 3.2372569611608975], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [31.999988910119, 31.999511498876, 63.999500408995], "lowdin_charges": [-0.959965, -0.167174, -0.147062, -0.179947, -0.425101, -0.060539, 0.519429, 0.042892, 0.000413, 0.068088, 0.072469, 0.080511, 0.003382, 0.046496, 0.065849, 0.04026], "lowdin_spins": [-0.266746, 0.039078, 0.044098, 0.047549, 0.346984, -0.127967, -0.135336, -0.001814, -0.000998, 0.016957, 0.018153, 0.002786, -0.000846, 2.3e-05, 0.013335, 0.004744], "mulliken_charges": [0.187358, -1.218974, -1.33272, -1.583355, 0.829642, -0.313753, -0.4081, 0.322956, 0.185631, 0.321211, 0.315884, 0.216162, 0.413708, 0.433618, 0.290817, 0.339915], "mulliken_spins": [-0.603031, -0.058588, 0.012288, -0.06688, 0.540721, 0.102787, -0.040141, 0.005322, 0.002221, 0.034519, 0.022699, 0.007676, -0.001955, 0.003674, 0.027606, 0.011082], "n_basis": 352, "n_scf_steps": 57, "nbo_charges": [0.26831, -0.66131, -0.63166, -0.6503, -0.09498, -0.57949, -0.25283, 0.19934, 0.21459, 0.14655, 0.127, 0.19306, 0.19278, 0.19263, 0.14787, 0.18844], "nbo_spins": [-0.35392, -0.02276, -0.02578, -0.02084, 0.50339, -0.10944, -0.08817, -0.00057, 0.00354, 0.0334, 0.03855, 0.00423, 0.00126, 0.00086, 0.03002, 0.00623], "nl_energy": 6.81705639856958, "num_atoms": 16, "num_ecp_electrons": 0, "num_electrons": 64, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.592468, "s_squared_dev": 0.592468, "source": "ani1xbb/aniBB_016_261963_-1_1/orca.tar.zst", "spin": 1, "unrestricted": true, "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": "13004410296032741147296195839238274290628592983526188917729906266382412115448200454735381905556358183346469863347851568919807149324224509675966420825807441", "id": "MD_1300441029603274114729619"}
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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 train 4M. ColabFit, 2025. https://doi.org/10.60732/b6f9382a
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 train 4M. ColabFit, 2025. https://doi.org/10.60732/b6f9382aThis 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_k8m3sm6ves4u_0
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Dataset Name
OMol25 train 4M
Description
The Train 4M set from OMol25 (~4 million structure training subset). 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
3986754
Number of atoms
218680957
Elements included
Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, He, Hf, Hg, Ho, I, In, Ir, K, Kr, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ne, Ni, O, Os, P, Pb, Pd, Pm, Pr, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Ti, Tl, Tm, V, W, Xe, Y, Yb, Zn, Zr
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):
4.9 GB
Number of rows (First 5GB per split):
1,000,001
Estimated number of rows:
2,657,916