Dataset
OC22-IS2RE-Train
Download Dataset XYZ file
| Name | OC22-IS2RE-Train |
|---|---|
| Extended ID | OC22-IS2RE-Train_TranLanShuaibiWoodGoyalDasHeras-DomingoKolluruRizviShoghiSriramTherrienAbedVoznyySargentUlissiZitnick__DS_3h39eqiv9urv_0 |
| Description | Training 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. |
| 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 |
10.60732/722bcab6
https://commons.datacite.org/doi.org/10.60732/722bcab6 https://doi.datacite.org/dois/10.60732%2F722bcab6 https://doi.org/10.60732/722bcab6 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-IS2RE-Train." ColabFit, 2023. https://doi.org/10.60732/722bcab6. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Elements |
C (0.4%) O (57.14%) Rh (0.39%) Sb (1.3%) Al (1.5%) Mg (0.95%) Pd (0.67%) Se (0.87%) Tl (0.8%) Cu (1.26%) H (0.88%) W (0.97%) Sc (0.56%) Ag (1.48%) Au (0.54%) Cd (0.78%) Bi (1.94%) Si (0.83%) Sr (1.17%) Co (1.15%) Ir (0.39%) V (1.24%) Li (1.76%) N (0.27%) Ni (0.65%) Hf (0.52%) Ti (1.03%) Rb (1.13%) Mn (1.01%) Nb (0.72%) Fe (0.72%) Cr (0.89%) Mo (0.74%) Ba (1.21%) Sn (0.74%) Zn (0.93%) Ca (0.92%) Y (0.76%) Pt (0.75%) Cs (0.8%) Re (0.25%) Lu (0.47%) Ta (0.74%) Hg (0.62%) K (1.18%) Ge (0.63%) Zr (0.76%) Ga (0.79%) Na (0.7%) Ru (0.26%) Be (0.35%) Te (0.1%) Ce (0.05%) Os (0.14%) As (0.09%) Pb (0.06%) In (0.04%) |
| Number of Data Objects | 7,878,688 |
| Number of Configurations | 7,878,688 |
| Number of Atoms | 634,845,874 |
| 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_3h39eqiv9urv_0 |
| Files | colabfitspec.json |
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