Dataset
OC22-S2EF-Train
Species content of dataset
| Name | OC22-S2EF-Train |
|---|---|
| Extended ID | OC22-S2EF-Train__Tran-Lan-Shuaibi-Wood-Goyal-Das-Heras-Domingo-Kolluru-Rizvi-Shoghi-Sriram-Therrien-Abed-Voznyy-Sargent-Ulissi-Zitnick__DS_jgaid7espcoc_0 |
| Description | Training configurations for the structure to total energy and forces task (S2EF) 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 |
10.60732/68160e50
https://commons.datacite.org/doi.org/10.60732/68160e50 https://doi.datacite.org/dois/10.60732%2F68160e50 https://doi.org/10.60732/68160e50 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-Train." ColabFit, 2023. https://doi.org/10.60732/68160e50. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ag (1.43%)
Al (1.47%) As (0.09%) Au (0.53%) Ba (1.21%) Be (0.42%) Bi (1.9%) C (0.43%) Ca (0.9%) Cd (0.76%) Ce (0.05%) Co (1.15%) Cr (0.89%) Cs (0.89%) Cu (1.27%) Fe (0.71%) Ga (0.77%) Ge (0.62%) H (0.88%) Hf (0.5%) Hg (0.63%) In (0.05%) Ir (0.39%) K (1.19%) Li (1.76%) Lu (0.47%) Mg (0.94%) Mn (1.0%) Mo (0.72%) N (0.29%) Na (0.81%) Nb (0.72%) Ni (0.64%) O (57.15%) Os (0.14%) Pb (0.07%) Pd (0.65%) Pt (0.73%) Rb (1.17%) Re (0.31%) Rh (0.37%) Ru (0.26%) Sb (1.3%) Sc (0.57%) Se (0.87%) Si (0.87%) Sn (0.72%) Sr (1.16%) Ta (0.72%) Te (0.1%) Ti (1.02%) Tl (0.78%) V (1.21%) W (0.94%) Y (0.74%) Zn (0.91%) Zr (0.74%) |
| Number of Configurations | 8,356,688 |
| Number of Atoms | 668,033,119 |
| Publication Link | https://doi.org/10.1021/acscatal.2c05426 |
| Data Source Link | https://github.com/Open-Catalyst-Project/ocp/blob/main/DATASET.md#open-catalyst-2022-oc22 |
| Other Links |
https://opencatalystproject.org/ |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_jgaid7espcoc_0 |
| Downloads | 2 |
| Files | colabfitspec.json |
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