Dataset
OC20_S2EF_train_2M
Download Dataset XYZ file
| Name | OC20_S2EF_train_2M |
|---|---|
| Extended ID | OC20_S2EF_train_2M_ChanussotDasGoyalLavrilShuaibiRiviereTranHeras-DomingoHoHuPalizhatiSriramWoodYoonParikhZitnickUlissi__DS_7qi6dh0ig7sd_0 |
| Description | OC20_S2EF_train_2M is the 2 million structure training subset of the OC20 Structure to Energy and Forces dataset. Features include potential energy, free energy and atomic forces. Data from the OC20 mappings file, including adsorbate id, materials project bulk id, miller index, shift and others. |
| 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/d74de039
https://commons.datacite.org/doi.org/10.60732/d74de039 https://doi.datacite.org/dois/10.60732%2Fd74de039 https://doi.org/10.60732/d74de039 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 S2EF train 2M." ColabFit, 2024. https://doi.org/10.60732/d74de039. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Elements |
Ag (1.57%) Al (3.44%) As (2.18%) Au (1.64%) B (0.04%) Bi (0.98%) C (2.32%) Ca (2.18%) Cd (0.9%) Cl (2.24%) Co (1.11%) Cr (0.91%) Cs (0.49%) Cu (1.81%) Fe (0.93%) Ga (2.81%) Ge (1.9%) H (5.56%) Hf (2.17%) Hg (1.02%) In (2.08%) Ir (1.01%) K (1.39%) Mn (0.92%) Mo (1.19%) N (2.39%) Na (1.95%) Nb (1.37%) Ni (1.95%) O (1.43%) Os (0.46%) P (2.85%) Pb (1.05%) Pd (2.53%) Pt (2.02%) Rb (0.82%) Re (0.57%) Rh (1.72%) Ru (1.03%) S (6.16%) Sb (1.58%) Sc (1.4%) Se (3.68%) Si (3.01%) Sn (1.83%) Sr (1.29%) Ta (1.36%) Tc (0.54%) Te (3.01%) Ti (3.0%) Tl (0.91%) V (1.53%) W (0.66%) Y (1.46%) Zn (1.85%) Zr (1.79%) |
| Number of Data Objects | 1,999,989 |
| Number of Configurations | 1,999,914 |
| Number of Atoms | 146,488,165 |
| Links |
https://github.com/Open-Catalyst-Project/ocp/blob/main/DATASET.md#open-catalyst-2020-oc20 https://doi.org/10.1021/acscatal.0c04525 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Data Objects | Too many to display |
| ColabFit ID | DS_7qi6dh0ig7sd_0 |
| Files | colabfitspec.json |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.