Dataset
OC20_IS2RES_train
Download Dataset XYZ file
| Name | OC20_IS2RES_train |
|---|---|
| Extended ID | OC20_IS2RES_train_ChanussotDasGoyalLavrilShuaibiRiviereTranHeras-DomingoHoHuPalizhatiSriramWoodYoonParikhZitnickUlissi__DS_dgop3abwq9ya_0 |
| Description | Configurations for the 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 GitHub 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 |
10.60732/0c188beb
https://commons.datacite.org/doi.org/10.60732/0c188beb https://doi.datacite.org/dois/10.60732%2F0c188beb https://doi.org/10.60732/0c188beb 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/10.60732/0c188beb. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Elements |
C (0.0%) H (0.01%) W (0.0%) As (0.0%) N (0.0%) Os (0.0%) Cd (0.0%) Cl (0.0%) O (0.0%) Pt (0.0%) V (0.0%) P (0.0%) Hf (0.0%) Si (0.0%) Ni (0.0%) Se (0.0%) In (0.0%) Y (0.0%) Cu (0.0%) Mn (0.0%) Al (0.0%) Tc (0.0%) Fe (0.0%) Te (0.0%) Ca (0.0%) Hg (0.0%) Rb (0.0%) Cs (0.0%) S (0.01%) Rh (0.0%) Sn (0.0%) Sr (0.0%) Ir (0.0%) K (0.0%) Cr (0.0%) Nb (0.0%) Au (0.0%) Tl (0.0%) Sb (0.0%) Re (0.0%) Ti (0.0%) Pd (0.0%) Zn (0.0%) Ag (0.0%) Co (0.0%) Sc (0.0%) Ge (0.0%) Ta (0.0%) Mo (0.0%) Zr (0.0%) Ga (0.0%) Na (0.0%) Bi (0.0%) Pb (0.0%) Ru (0.0%) B (0.0%) |
| Number of Data Objects | 91,035,655 |
| Number of Configurations | 92,261,296 |
| Number of Atoms | 7,466,801,654 |
| Links |
https://github.com/Open-Catalyst-Project/ocp/blob/main/DATASET.md https://doi.org/10.1021/acscatal.0c04525 https://arxiv.org/abs/2010.09990 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Data Objects | Too many to display |
| ColabFit ID | DS_dgop3abwq9ya_0 |
| Files | colabfitspec.json |
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