Dataset
OC22-IS2RE-Validation-out-of-domain
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| Name | OC22-IS2RE-Validation-out-of-domain |
|---|---|
| Extended ID | OC22-IS2RE-Validation-out-of-domain__Tran-Lan-Shuaibi-Wood-Goyal-Das-Heras-Domingo-Kolluru-Rizvi-Shoghi-Sriram-Therrien-Abed-Voznyy-Sargent-Ulissi-Zitnick__DS_ikbqbyd3dw25_0 |
| 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. |
| 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 |
10.60732/15fa94f2
https://commons.datacite.org/doi.org/10.60732/15fa94f2 https://doi.datacite.org/dois/10.60732%2F15fa94f2 https://doi.org/10.60732/15fa94f2 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-Validation-out-of-domain." ColabFit, 2023. https://doi.org/10.60732/15fa94f2. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Au (0.5%) Ba (0.23%) Be (0.05%) Bi (0.71%) C (0.41%) Ca (0.46%) Cd (0.34%) Ce (0.11%) Co (0.91%) Cr (0.54%) Cs (0.9%) Cu (0.01%) Fe (1.56%) Ga (1.43%) Ge (0.62%) H (0.86%) Hf (0.14%) Hg (0.69%) In (0.06%) Ir (0.64%) K (2.24%) Li (10.21%) Lu (0.06%) Mg (1.83%) Mn (1.28%) Mo (0.96%) N (0.22%) Na (0.34%) Nb (0.67%) Ni (2.13%) O (57.1%) Os (0.05%) Pb (0.01%) Pd (0.07%) Pt (0.11%) Rb (0.71%) Re (0.04%) Rh (0.31%) Ru (0.56%) Sb (1.06%) Sc (2.02%) Se (0.73%) Si (0.49%) Sn (0.47%) Sr (0.4%) Ta (0.29%) Ti (1.8%) Tl (0.6%) V (0.58%) W (0.16%) Zn (0.82%) Zr (0.52%) |
| Number of Configurations | 521,827 |
| Number of Atoms | 42,219,955 |
| 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) |
| Calculated Properties | |
| ColabFit ID | DS_ikbqbyd3dw25_0 |
| Files | colabfitspec.json |
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