Dataset
OC22-IS2RE-Validation-in-domain
Download Dataset XYZ file
| Name | OC22-IS2RE-Validation-in-domain |
|---|---|
| Extended ID | OC22-IS2RE-Validation-in-domain_TranLanShuaibiWoodGoyalDasHeras-DomingoKolluruRizviShoghiSriramTherrienAbedVoznyySargentUlissiZitnick__DS_4eb78xs9suoo_0 |
| Description | In-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/ced227e5
https://commons.datacite.org/doi.org/10.60732/ced227e5 https://doi.datacite.org/dois/10.60732%2Fced227e5 https://doi.org/10.60732/ced227e5 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-in-domain." ColabFit, 2023. https://doi.org/10.60732/ced227e5. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Elements |
H (0.77%) Hg (0.77%) K (0.94%) O (57.66%) Cd (0.89%) Pd (0.82%) Al (1.14%) Sb (0.96%) Se (0.88%) Zn (0.84%) Co (0.91%) Ga (1.06%) Sr (0.81%) Ag (1.31%) C (0.41%) Nb (0.95%) Rh (0.63%) Ru (0.57%) Bi (1.29%) As (0.21%) Si (0.69%) V (1.0%) Mn (0.83%) N (0.25%) Ca (0.73%) Te (0.28%) Mg (1.32%) Tl (1.14%) Ta (0.64%) Au (0.69%) Ba (0.77%) Cu (0.89%) Zr (0.79%) Sn (0.6%) Sc (0.74%) Y (0.84%) Pt (0.61%) Cr (0.79%) Mo (0.76%) Ir (0.38%) Ni (0.63%) Re (0.45%) Hf (0.67%) Rb (1.53%) W (0.63%) Ti (0.94%) In (0.2%) Ge (0.78%) Na (0.68%) Fe (0.68%) Li (1.18%) Cs (0.97%) Be (0.7%) Lu (0.69%) Ce (0.2%) Pb (0.27%) Os (0.24%) |
| Number of Data Objects | 442,843 |
| Number of Configurations | 442,843 |
| Number of Atoms | 35,275,211 |
| 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_4eb78xs9suoo_0 |
| Files | colabfitspec.json |
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