Dataset
OC20_IS2RES_train
Species content of dataset
| Name | OC20_IS2RES_train |
|---|---|
| Extended ID | OC20_IS2RES_train__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_dgop3abwq9ya_0 |
| Description | This dataset contains all frames from the trajectories for the training configurations in the OC20 initial structure to relaxed energy (IS2RE) and initial structure to relaxed structure (IS2RS) tasks of Open Catalyst 2020 (OC20). Dataset corresponds to the "All IS2RE/S training" data split under the "Relaxation Trajectories" section of the Open Catalyst Project page. |
| Authors |
Lowik Chanussot Abhishek Das Siddharth Goyal Thibaut Lavril Muhammed Shuaibi Morgane Riviere Kevin Tran Javier Heras-Domingo Caleb Ho Weihua Hu Aini Palizhati Anuroop Sriram Brandon Wood Junwoong Yoon Devi Parikh C. Lawrence Zitnick Zachary Ulissi |
| DOI |
10.60732/d63dce0c
https://commons.datacite.org/doi.org/10.60732/d63dce0c https://doi.datacite.org/dois/10.60732%2Fd63dce0c https://doi.org/10.60732/d63dce0c Cite as: Chanussot, L., Das, A., Goyal, S., Lavril, T., Shuaibi, M., Riviere, M., Tran, K., Heras-Domingo, J., Ho, C., Hu, W., Palizhati, A., Sriram, A., Wood, B., Yoon, J., Parikh, D., Zitnick, C. L., and Ulissi, Z. "OC20 IS2RES train." ColabFit, 2024. https://doi.org/10.60732/d63dce0c. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
adsorption_energy atomic_forces energy |
| Elements |
Ag (1.36%)
Al (3.59%) As (2.16%) Au (1.52%) B (0.04%) Bi (0.81%) C (2.15%) Ca (2.06%) Cd (0.74%) Cl (1.78%) Co (1.39%) Cr (1.13%) Cs (0.38%) Cu (1.95%) Fe (1.13%) Ga (2.61%) Ge (1.98%) H (4.72%) Hf (2.32%) Hg (0.69%) In (1.61%) Ir (1.2%) K (1.09%) Mn (1.12%) Mo (1.41%) N (2.5%) Na (1.27%) Nb (1.67%) Ni (2.39%) O (1.27%) Os (0.54%) P (3.14%) Pb (0.76%) Pd (2.76%) Pt (2.24%) Rb (0.61%) Re (0.54%) Rh (2.06%) Ru (1.24%) S (6.21%) Sb (1.44%) Sc (1.61%) Se (3.5%) Si (3.32%) Sn (1.59%) Sr (1.16%) Ta (1.58%) Tc (0.66%) Te (2.55%) Ti (3.51%) Tl (0.63%) V (1.88%) W (0.77%) Y (1.55%) Zn (1.96%) Zr (2.11%) |
| Number of Configurations | 92,897,924 |
| Number of Atoms | 7,522,584,885 |
| Publication Link | https://doi.org/10.1021/acscatal.0c04525 |
| Data Source Link | https://fair-chem.github.io/core/datasets/oc20.html |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_dgop3abwq9ya_0 |
| Downloads | 1 |
| Files | colabfitspec.json |
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