OC22 -- Open Catalyst 2022-- ColabFit
Collection
Datasets from Meta's OC22 in ColabFit format • 6 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_1000072643304938717372287 | 10000726433049387173722874046850233226826028256077592913194637359879248790532430805590473754338999171628270696631210749373606138738707867573286744848649551 | 2025-04-16T15:44:34 | DS_ikbqbyd3dw25_0 | 1 | VASP | DFT-PBE+U | -479.775319 | [
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[
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[
-0.01646177,
0.02763... | [] | null | null | null | null | null | null | 1.499309 | 0.225701 | null | CO_1339287340115714190798791 | 13392873401157141907987910475597069219939016308099898485935884953366746520919991518255750486180277038678197643417230079427266982256957350131789922502374545 | 4045172918786899837885153714948993961825532699979469546122370311295967104211562268003393939457174801518096158189629184511368824783402487731498408504002384 | [
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17.54727065579796,
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[
12... | [
true,
true,
true
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8,... | 63 | 3 | 3 | [
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"is2re_val_ood_88",
"s2ef_val_ood_88"
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PO_1000037353321865623005399 | 10000373533218656230053999177251902891644269068896171990827631206448781640895840192387246378750744347435328305476039445921649135273730658851693558572914468 | 2025-04-16T17:50:49 | DS_ikbqbyd3dw25_0 | 1 | VASP | DFT-PBE+U | -636.644724 | [
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[
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0.1691... | [] | null | null | null | null | null | null | 0.832505 | 0.27484 | null | CO_8605925226119272340774735 | 860592522611927234077473580638717693537190829488049985112842991783326383249088372567822396607093780415427825577569236207957418400941196630168930509809381 | 4848011644167735061357514490205381447271980240611015428142064763398786496064898487033317115422032005179021185100074367065642742062006683107933210389728467 | [
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"is2re_val_ood_85",
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PO_1000010590947740504607899 | 10000105909477405046078998047382517173398274213976891698264531852397413378118307242516813575756088537963449472022090451911184305228116064783646318748007968 | 2025-04-16T18:04:50 | DS_ikbqbyd3dw25_0 | 1 | VASP | DFT-PBE+U | -369.45898 | [
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[
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... | [] | null | null | null | null | null | null | 0.529137 | 0.086077 | null | CO_4584135511276502901186351 | 4584135511276502901186351109294314803453694488946080358151055025183119007913747042730298292778484223884904956829601098523784035528443974808179314381273792 | 10929901235540997399832516152677963333314480900101489259417174623143919322114012940704166465612310396774800666779042806470211523997533883529233498017649553 | [
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[
13.0235... | [
true,
true,
true
] | H2Ga12Ge12O37 | Ga12Ge12H2O37 | A37B12C12D2 | [
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"Ge",
"H",
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8,... | 63 | 4 | 3 | [
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PO_1000074300912564362562567 | 10000743009125643625625670014713561606567551133428034186517171573451271516786471467893113273017660469354736841839849358803731853571609767681468729024166244 | 2025-04-16T17:41:29 | DS_ikbqbyd3dw25_0 | 1 | VASP | DFT-PBE+U | -242.882694 | [
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[
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-0.0264854... | [] | null | null | null | null | null | null | 0.116558 | 0.050934 | null | CO_1079423577882796792187970 | 10794235778827967921879706328516617479450188238070361978815687435400410966833563687426100134797809669519563272040155716403824788911041536288314573622064575 | 11412943150625723477233354570255621312667708869817979791917210248782362825461908640923651468801577419689775337601719336663677928772013683167483621958917748 | [
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[
... | [
true,
true,
true
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PO_1000090141996274432047681 | 10000901419962744320476817543641463248321623225724694101379822543386210196859859079146217551652400053437972514568895449935764965622365556115360264715461904 | 2025-04-16T21:12:08 | DS_ikbqbyd3dw25_0 | 1 | VASP | DFT-PBE+U | -455.518355 | [
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-0.036231... | [] | null | null | null | null | null | null | 0.786648 | 0.17059 | null | CO_1198018965905339056998180 | 11980189659053390569981803426468837211240667674240682684521737294594260694738929241711821495907883198010292773269683334499717051133720249412335651655788637 | 7454514946544705231579849234412696553180165297390000625684066326670269856798893150989044442767935429564150843398868809527554461119553994355008931281333493 | [
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[
4.2391... | [
true,
true,
true
] | H2Ni12O46Sb24 | HNi6O23Sb12 | A23B12C6D | [
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PO_1000068057809386817757323 | 10000680578093868177573239595468872895283619860505034664722448981312618681068256006523001789739680037894120982424859633420981175874414773474000088135107523 | 2025-04-16T20:26:39 | DS_ikbqbyd3dw25_0 | 1 | VASP | DFT-PBE+U | -783.902432 | [
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[
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End of preview. Expand in Data Studio
Cite this dataset
Tran, R., Lan, J., Shuaibi, M., Wood, B. M., Goyal, S., Das, A., Heras-Domingo, J., Kolluru, A., Rizvi, A., Shoghi, N., Sriram, A., Therrien, F., Abed, J., Voznyy, O., Sargent, E. H., Ulissi, Z., and Zitnick, C. L. OC22-IS2RE-Validation-out-of-domain. ColabFit, 2023. https://doi.org/10.60732/15fa94f2
Cite this dataset
Tran, R., Lan, J., Shuaibi, M., Wood, B. M., Goyal, S., Das, A., Heras-Domingo, J., Kolluru, A., Rizvi, A., Shoghi, N., Sriram, A., Therrien, F., Abed, J., Voznyy, O., Sargent, E. H., Ulissi, Z., and Zitnick, C. L. OC22-IS2RE-Validation-out-of-domain. ColabFit, 2023. https://doi.org/10.60732/15fa94f2This 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_ikbqbyd3dw25_0
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Dataset Name
OC22-IS2RE-Validation-out-of-domain
Description
Out-of-domain validation configurations for the initial structure to relaxed total energy (IS2RE) task of OC22. Open Catalyst 2022 (OC22) is a database of training trajectories for predicting catalytic reactions on oxide surfaces meant to complement OC20, which did not contain oxide surfaces.
Dataset authors
Richard Tran, Janice Lan, Muhammed Shuaibi, Brandon M. Wood, Siddharth Goyal, Abhishek Das, Javier Heras-Domingo, Adeesh Kolluru, Ammar Rizvi, Nima Shoghi, Anuroop Sriram, Felix Therrien, Jehad Abed, Oleksandr Voznyy, Edward H. Sargent, Zachary Ulissi, C. Lawrence Zitnick
Publication
https://doi.org/10.1021/acscatal.2c05426
Original data link
https://fair-chem.github.io/catalysts/datasets/oc22.html
License
CC-BY-4.0
Number of unique molecular configurations
520744
Number of atoms
42168125
Elements included
Au, Ba, Be, Bi, C, Ca, Cd, Ce, Co, Cr, Cs, Cu, Fe, Ga, Ge, H, Hf, Hg, In, Ir, K, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Ni, O, Os, Pb, Pd, Pt, Rb, Re, Rh, Ru, Sb, Sc, Se, Si, Sn, Sr, Ta, Ti, Tl, V, W, 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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