Dataset
OC22-S2EF-Validation-out-of-domain
Download Dataset XYZ file
| Name | OC22-S2EF-Validation-out-of-domain |
|---|---|
| Extended ID | OC22-S2EF-Validation-out-of-domain_TranLanShuaibiWoodGoyalDasHeras-DomingoKolluruRizviShoghiSriramTherrienAbedVoznyySargentUlissiZitnick__DS_y8u933mhadjf_0 |
| Description | Out-of-domain validation configurations for the structure to total energy and forces (S2EF) 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. |
| 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 |
| DOI |
10.60732/71142b0d
https://commons.datacite.org/doi.org/10.60732/71142b0d https://doi.datacite.org/dois/10.60732%2F71142b0d https://doi.org/10.60732/71142b0d Cite as: 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-S2EF-Validation-out-of-domain." ColabFit, 2023. https://doi.org/10.60732/71142b0d. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Elements |
H (0.85%) K (2.31%) Mg (1.92%) O (56.9%) Ga (1.43%) Ge (0.73%) Bi (0.7%) C (0.43%) Nb (0.66%) Li (10.44%) Ni (2.13%) Au (0.54%) Ir (0.64%) Ti (1.75%) Pt (0.1%) Tl (0.53%) Rb (0.78%) Hg (0.75%) Sb (1.03%) Ca (0.53%) Re (0.07%) Ba (0.19%) Sc (1.89%) Cr (0.55%) Be (0.17%) N (0.22%) In (0.08%) Ru (0.53%) Hf (0.14%) Mo (0.94%) Fe (1.53%) Sr (0.37%) Cs (0.88%) Sn (0.46%) Cd (0.32%) Co (0.87%) Zr (0.51%) Mn (1.08%) Zn (0.76%) Se (0.68%) V (0.49%) Ta (0.29%) Pd (0.07%) Ce (0.15%) Na (0.44%) Si (0.6%) W (0.13%) Lu (0.07%) Rh (0.3%) Os (0.06%) Cu (0.0%) Pb (0.0%) |
| Number of Data Objects | 459,594 |
| Number of Configurations | 459,594 |
| Number of Atoms | 36,999,141 |
| Links |
https://github.com/Open-Catalyst-Project/ocp/blob/main/DATASET.md#open-catalyst-2022-oc22 https://doi.org/10.1021/acscatal.2c05426 https://opencatalystproject.org/ |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Data Objects | Too many to display |
| ColabFit ID | DS_y8u933mhadjf_0 |
| Files | colabfitspec.json |
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