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_1000811248228526241251678
|
10008112482285262412516784137200452158665870155785470217525529307037236472928632160249856814264436681247576655423066543254765613199416254615862686940876782
| 2025-04-16T15:43:58
|
DS_cgdsc3gxoamu_0
| 1
|
VASP
|
DFT-rPBE
| -505.61663
|
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] | null | null | null | null | null | -0.580389
| null | 0.655303
| 0.231969
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CO_9425874089083567187405289
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data/MD/2628/MD_7799818316321097429322628.json
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data/MD/1784/MD_6167306826042006422181784.json
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{"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": -662.2392883099999, "hash": "7799818316321097429322628197390292651244412596324538664596441141252970998188420604332614721988699093077969470549803967414142721900879040107751725427408852", "id": "MD_7799818316321097429322628"}
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PO_1000875873151518578858610
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DS_cgdsc3gxoamu_0
| 1
|
VASP
|
DFT-rPBE
| -634.281326
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A54B18CDE
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data/MD/3485/MD_1177112969393486573393485.json
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data/MD/1635/MD_1184773670712844449711635.json
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{"ads_id": 7, "ads_symbols": "*CHO", "adsorption_site": [[7.95, 6.27, 24.2]], "anomaly": 0, "bulk_id": 211, "bulk_mpid": "mp-973342", "bulk_symbols": "SbRh3", "class": 1, "frame_number": "5", "miller_index": [2, 1, 0], "shift": 0.083, "system_id": "random2235860", "top": true, "hash": "11847736707128444497116359224865598360525660608139928315215443890029305291129490858392522690231844653678032188757599004308746682429417408737412967852193860", "id": "MD_1184773670712844449711635"}
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{"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": -439.471491, "hash": "11771129693934865733934859658854176237676265818206708933781464607183987501593340106431395531816256417712825372993223042161961491846879309980943089123417700", "id": "MD_1177112969393486573393485"}
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PO_1000874188834686121010266
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| 2025-04-16T21:30:02
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DS_cgdsc3gxoamu_0
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|
VASP
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DFT-rPBE
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C2H3Au48O2Ti16
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Au48C2H3O2Ti16
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A48B16C3D2E2
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CHOOs8P32Si32
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A32B32C8DEF
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PO_1000820238843163909426258
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DS_cgdsc3gxoamu_0
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VASP
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DFT-rPBE
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DS_cgdsc3gxoamu_0
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{"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": -253.18098781999998, "hash": "10906520315430811347155868895575053670083826791508579814303036869598354097829732502046749408872485357268646196206265653177162872576358971833581013456961217", "id": "MD_1090652031543081134715586"}
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PO_1000876728535384267196132
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| 2025-04-16T21:56:50
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DS_cgdsc3gxoamu_0
| 1
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VASP
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DFT-rPBE
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[
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true
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CHORb36Sb12
|
CHORb36Sb12
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A36B12CDE
|
[
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| 5
| 3
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[
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[
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[
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data/MD/2167/MD_1142158105817393528632167.json
|
data/MD/0882/MD_6955006254249704414470882.json
| null |
{"ads_id": 7, "ads_symbols": "*CHO", "adsorption_site": [[2.26, 1.31, 32.72]], "anomaly": 0, "bulk_id": 3673, "bulk_mpid": "mp-33018", "bulk_symbols": "Rb3Sb", "class": 1, "frame_number": "91", "miller_index": [1, 1, 1], "shift": 0.042, "system_id": "random1060428", "top": true, "hash": "69550062542497044144708823181621204511069786432579333941802541679298824516831442382834733373021874951376877007754929190201167818613264066455716183045085", "id": "MD_6955006254249704414470882"}
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{"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": -102.26931677, "hash": "11421581058173935286321676445364893774700064697425548411684373781159729812039895269781326040124219897160799288502771681003858487787557647246048261553084467", "id": "MD_1142158105817393528632167"}
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PO_1000826435638548123157220
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| 2025-04-16T16:50:51
|
DS_cgdsc3gxoamu_0
| 1
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VASP
|
DFT-rPBE
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data/MD/9115/MD_8763382821635163791629115.json
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data/MD/9433/MD_2447291772724990192659433.json
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{"ads_id": 58, "ads_symbols": "*NH2N(CH3)2", "adsorption_site": [[2.28, 18.16, 15.52]], "anomaly": 0, "bulk_id": 9347, "bulk_mpid": "mp-1223869", "bulk_symbols": "K4NaCl5", "class": 3, "frame_number": "245", "miller_index": [1, 0, 2], "shift": 0.015, "system_id": "random2143595", "top": true, "hash": "2447291772724990192659433525701455540457571573876847294828885376026475281336171067260685530782433076068848162869981838298305612957483019069078118851276605", "id": "MD_2447291772724990192659433"}
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{"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": -434.5924939700001, "hash": "8763382821635163791629115374325800494455825871496660608355996335579167181966542852671573254039888810938360495712598482799748770763067412610714124222561478", "id": "MD_8763382821635163791629115"}
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PO_1000871279825567846028970
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| 2025-04-16T18:06:19
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DS_cgdsc3gxoamu_0
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VASP
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DFT-rPBE
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PO_1000885119493455776693813
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DS_cgdsc3gxoamu_0
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VASP
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DFT-rPBE
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DS_cgdsc3gxoamu_0
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VASP
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data/MD/9697/MD_4740271233036169357969697.json
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data/MD/3305/MD_1003109486283985150993305.json
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PO_1000874938487999791962486
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| 2025-04-16T18:55:10
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DS_cgdsc3gxoamu_0
| 1
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VASP
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DFT-rPBE
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DS_cgdsc3gxoamu_0
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DFT-rPBE
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DS_cgdsc3gxoamu_0
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C2H3Ni40O2Si40
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A40B40C3D2E2
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data/MD/5023/MD_9378871995954156618265023.json
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data/MD/3178/MD_9305193141736450472583178.json
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PO_1000847224909969297689938
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DS_cgdsc3gxoamu_0
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VASP
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DFT-rPBE
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Ag6CH4NSn6Y6
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[
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[
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data/MD/3783/MD_3685085875725797009373783.json
|
data/MD/4691/MD_1272538077292528023754691.json
| null |
{"ads_id": 58, "ads_symbols": "*NH2N(CH3)2", "adsorption_site": [[3.98, 3.45, 23.71]], "anomaly": 2, "bulk_id": 7164, "bulk_mpid": "mp-5729", "bulk_symbols": "Y2Ag2Sn2", "class": 0, "frame_number": "163", "miller_index": [2, 1, 2], "shift": 0.288, "system_id": "random1483721", "top": false, "hash": "12725380772925280237546913358263510184798171051874391690813735138320139410900015869361365188866028687386046431476142551455770468210246314021556840457306259", "id": "MD_1272538077292528023754691"}
|
{"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": -207.11948235000003, "hash": "368508587572579700937378374389827279080665023701958606008907457904692048751327108945193298606225251418861385298725588613242940705801026673356008421358292", "id": "MD_3685085875725797009373783"}
|
End of preview. Expand
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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 ads. ColabFit, 2024. https://doi.org/10.60732/d820e77c
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 ads. ColabFit, 2024. https://doi.org/10.60732/d820e77cThis 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_cgdsc3gxoamu_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
OC20 S2EF val ood ads
Description
OC20_S2EF_val_ood_ads is the out-of-domain validation set of the OC20 Structure to Energy and Forces (S2EF) dataset featuring 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
999838
Number of atoms
72858155
Elements included
Ag, Al, As, Au, B, 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:
- Downloads last month
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Size of the auto-converted Parquet files (First 5GB per split):
3.54 GB
Number of rows (First 5GB per split):
800,001
Estimated number of rows:
799,963