OC20 S2EF -- Open Catalyst 2020-- ColabFit
Collection
Datasets from Meta's OC20 -- Structure to Energy/Forces task -- ColabFit format • 7 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_1000035399935403084936647 | 10000353999354030849366474836858372956712957178268304492466453023329181710872997165179687019165770220807019563828476180693202723288649178223821289664514555 | 2025-04-16T21:38:17 | DS_889euoe7akyy_0 | 1 | VASP | DFT-rPBE | -773.001134 | [
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[
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-0.06225... | null | null | null | null | null | 1.410653 | null | 4.644262 | 0.759792 | null | CO_8855048713254225836205489 | 88550487132542258362054897373214052412259399235419299844873970298104145700950343356099884638655293006516876756715739928393665737615855928868855064857580 | 4500658065066033172083597283244537922796065240664079045982149985553523942185246144924484208084219545522360277687177966316158805911220954596691942422885257 | [
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[
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[
11.40494401,
18.423... | [
true,
true,
true
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"frame:85",
"file:random2575182.extxyz"
] | data/MD/8067/MD_1007661149558905569488067.json | data/MD/5909/MD_1142454423527970783365909.json | null | {"ads_id": 71, "ads_symbols": "*NH2", "adsorption_site": [[7.71, 1.51, 24.83]], "anomaly": 0, "bulk_id": 2769, "bulk_mpid": "mp-542495", "bulk_symbols": "Ta13Se26", "class": 2, "frame_number": "85", "miller_index": [0, 1, -2], "shift": 0.029, "system_id": "random2575182", "top": true, "hash": "1142454423527970783365909... | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -774.411786695, "hash": "1007661149558905569488067845002100252093006793154213696191657389475287... |
PO_1000010560901760398655451 | 10000105609017603986554512074071133565567491598117320131254471952482701678440829411102501774056770432571130076921246112981051684747338621590154015191067848 | 2025-04-16T21:51:46 | DS_889euoe7akyy_0 | 1 | VASP | DFT-rPBE | -267.32491 | [
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[
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3.982577... | [
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... | 74 | 5 | 3 | [
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] | data/MD/5509/MD_9351028976057806235205509.json | data/MD/3609/MD_5450669874275975645333609.json | null | {"ads_id": 6, "ads_symbols": "*CH", "adsorption_site": [[7.56, 3.05, 21.14]], "anomaly": 0, "bulk_id": 5694, "bulk_mpid": "mp-1102860", "bulk_symbols": "Ca4Pd4Pb4", "class": 0, "frame_number": "58", "miller_index": [0, 1, 2], "shift": 0.124, "system_id": "random2553679", "top": false, "hash": "5450669874275975645333609... | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -268.01673006000004, "hash": "93510289760578062352055095826951111688586666427813623452510194625... |
PO_1000038279242105845012574 | 10000382792421058450125746245979823217674333782322933835417272351667708588552686832318098967374392073520469077255223583697547145742343551252292906757359849 | 2025-04-16T17:47:41 | DS_889euoe7akyy_0 | 1 | VASP | DFT-rPBE | -131.017136 | [
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0.10... | null | null | null | null | null | -3.503792 | null | 0.499485 | 0.148846 | null | CO_1271541934044746491087867 | 12715419340447464910878678197996075183043024580335896822500130829829292125106749119738505623221056221738949809528654981390825171099181416048054542769701895 | 1608708403327897266377516037185287456128300677569362103027500680905396874283237274668119538229916135374836473219505333781544991129833688107710774035434450 | [
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[... | [
true,
true,
true
] | C2H8Ag36Hg12N2 | Ag18CH4Hg6N | A18B6C4DE | [
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... | 60 | 5 | 3 | [
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] | data/MD/0487/MD_1054884503225235138690487.json | data/MD/8524/MD_1421491163384527219318524.json | null | {"ads_id": 58, "ads_symbols": "*NH2N(CH3)2", "adsorption_site": [[5.63, 4.41, 26.17]], "anomaly": 0, "bulk_id": 1755, "bulk_mpid": "mp-985443", "bulk_symbols": "Ag3Hg", "class": 0, "frame_number": "68", "miller_index": [2, 1, 0], "shift": 0.083, "system_id": "random2544162", "top": false, "hash": "142149116338452721931... | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -127.51334461000002, "hash": "10548845032252351386904870597918689873490599777567948663994543513... |
PO_1000051372950137540493915 | 10000513729501375404939155677758602573158965206759089351383383217360174742197504821284181347997067560008320410090846470974404053468911621050857219503773668 | 2025-04-16T21:23:51 | DS_889euoe7akyy_0 | 1 | VASP | DFT-rPBE | -688.018701 | [
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[
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0.0... | null | null | null | null | null | -0.239479 | null | 0.78027 | 0.298158 | null | CO_1749083655157134741177143 | 1749083655157134741177143435564299389721166646177220387067751426150330763567527316256609422479604890860288613063246887641549155110648810802023753491561233 | 11295707050645539200377488609190999141430719876347309788241367414399836102798807530062612397422128625875610871273003262058778577022308689890476924622971174 | [
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[
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... | [
true,
true,
true
] | H2Co96Ga32N | Co96Ga32H2N | A96B32C2D | [
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... | 131 | 4 | 3 | [
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] | data/MD/7563/MD_7919994333105311390757563.json | data/MD/9313/MD_4247214539781477778789313.json | null | {"ads_id": 71, "ads_symbols": "*NH2", "adsorption_site": [[5.38, 4.73, 24.99]], "anomaly": 0, "bulk_id": 3177, "bulk_mpid": "mp-1184009", "bulk_symbols": "Ga2Co6", "class": 0, "frame_number": "49", "miller_index": [1, 0, 1], "shift": 0.124, "system_id": "random2518392", "top": true, "hash": "424721453978147777878931370... | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -687.7792218750001, "hash": "791999433310531139075756381878958100452895764887422682726891279170... |
PO_1000037299828589944475391 | 10000372998285899444753917479453735430009042334042690382890139364569785460273288280019574702999308419088101097115487948434577194696359790912882959654791468 | 2025-04-16T21:23:51 | DS_889euoe7akyy_0 | 1 | VASP | DFT-rPBE | -113.234469 | [
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0.44656... | null | null | null | null | null | 5.892411 | null | 1.481844 | 0.438459 | null | CO_6537076261518557853525080 | 6537076261518557853525080805647203298724501584626896199227165176032165175924647707840135534353878711280561405729622329181471151533121620633760378918238896 | 13295877645677514879620768833760841188496162187056950069271162319303424714734401865867842019767729478805585023284107455170613631819151364695699596346330235 | [
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true,
true
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] | data/MD/1323/MD_1168782271543701269351323.json | data/MD/4167/MD_7716743386508437210614167.json | null | {"ads_id": 80, "ads_symbols": "*ONOH", "adsorption_site": [[4.86, 2.99, 21.91]], "anomaly": 1, "bulk_id": 3193, "bulk_mpid": "mp-22908", "bulk_symbols": "Cl12Bi4", "class": 3, "frame_number": "128", "miller_index": [1, 0, 1], "shift": 0.166, "system_id": "random1491668", "top": false, "hash": "7716743386508437210614167... | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -119.12687990500001, "hash": "11687822715437012693513230532971810839733401473283676900663990882... |
PO_1000041133659468458854447 | 10000411336594684588544477218781366670593842319844689098127287106273859435517929643493303074874693064989552623662125388434580829058325537385958060574164228 | 2025-04-16T20:26:39 | DS_889euoe7akyy_0 | 1 | VASP | DFT-rPBE | -1,162.293795 | [
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PO_1000043794482384275658265 | 10000437944823842756582659111660874713836550960333816990387615117253616103798629153578673896080172551730004725939418449837541731256240229475095310476825820 | 2025-04-16T20:38:45 | DS_889euoe7akyy_0 | 1 | VASP | DFT-rPBE | -136.294196 | [
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End of preview. Expand in Data Studio
Cite this dataset
Chanussot, L., Das, A., Goyal, S., Lavril, T., Shuaibi, M., Riviere, M., Tran, K., Heras-Domingo, J., Ho, C., Hu, W., Palizhati, A., Sriram, A., Wood, B., Yoon, J., Parikh, D., Zitnick, C. L., and Ulissi, Z. OC20 S2EF val ood both. ColabFit, 2024. https://doi.org/10.60732/f8398b5c
Cite this dataset
Chanussot, L., Das, A., Goyal, S., Lavril, T., Shuaibi, M., Riviere, M., Tran, K., Heras-Domingo, J., Ho, C., Hu, W., Palizhati, A., Sriram, A., Wood, B., Yoon, J., Parikh, D., Zitnick, C. L., and Ulissi, Z. OC20 S2EF val ood both. ColabFit, 2024. https://doi.org/10.60732/f8398b5cThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
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Dataset Name
OC20 S2EF val ood both
Description
OC20_S2EF_val_ood_both is the out-of-domain validation set of the OC20 Structure to Energy and Forces (S2EF) dataset featuring both unseen catalyst composition and unseen adsorbate. Features include energy, atomic forces and data from the OC20 mappings file, including adsorbate id, materials project bulk id and miller index.
Dataset authors
Lowik Chanussot, Abhishek Das, Siddharth Goyal, Thibaut Lavril, Muhammed Shuaibi, Morgane Riviere, Kevin Tran, Javier Heras-Domingo, Caleb Ho, Weihua Hu, Aini Palizhati, Anuroop Sriram, Brandon Wood, Junwoong Yoon, Devi Parikh, C. Lawrence Zitnick, Zachary Ulissi
Publication
https://doi.org/10.1021/acscatal.0c04525
Original data link
https://fair-chem.github.io/catalysts/datasets/oc20.html
License
CC-BY-4.0
Number of unique molecular configurations
999944
Number of atoms
84604635
Elements included
Ag, Al, As, Au, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe, Ga, Ge, H, Hf, Hg, In, Ir, K, Mn, Mo, N, Na, Nb, Ni, O, Os, P, Pb, Pd, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sn, Sr, Ta, Tc, Te, Ti, Tl, V, W, Y, Zn, Zr
Properties included
energy, adsorption 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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