Dataset
OC20_S2EF_train_200K
Download Dataset XYZ file
Name | OC20_S2EF_train_200K |
---|---|
Extended ID | OC20_S2EF_train_200K_ChanussotDasGoyalLavrilShuaibiRiviereTranHeras-DomingoHoHuPalizhatiSriramWoodYoonParikhZitnickUlissi__DS_zdy2xz6y88nl_0 |
Description | OC20_S2EF_train_200K is the 200K subset of the OC20 Structure to Energy and Forces dataset. |
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 |
10.60732/56a0adb7
https://commons.datacite.org/doi.org/10.60732/56a0adb7 https://doi.datacite.org/dois/10.60732%2F56a0adb7 https://doi.org/10.60732/56a0adb7 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 200K." ColabFit, 2024. https://doi.org/10.60732/56a0adb7. For other citation formats, see the DataCite Fabrica page for this dataset. |
Elements |
Ag (1.57%) Al (3.41%) As (2.15%) Au (1.64%) B (0.03%) Bi (0.95%) C (2.36%) Ca (2.2%) Cd (0.89%) Cl (2.26%) Co (1.11%) Cr (0.89%) Cs (0.5%) Cu (1.84%) Fe (0.92%) Ga (2.81%) Ge (1.92%) H (5.59%) Hf (2.15%) Hg (1.02%) In (2.09%) Ir (1.0%) K (1.39%) Mn (0.92%) Mo (1.2%) N (2.38%) Na (1.93%) Nb (1.37%) Ni (1.97%) O (1.44%) Os (0.46%) P (2.85%) Pb (1.03%) Pd (2.55%) Pt (2.01%) Rb (0.81%) Re (0.56%) Rh (1.74%) Ru (1.03%) S (6.14%) Sb (1.61%) Sc (1.39%) Se (3.69%) Si (3.0%) Sn (1.84%) Sr (1.29%) Ta (1.38%) Tc (0.54%) Te (3.01%) Ti (2.99%) Tl (0.91%) V (1.5%) W (0.68%) Y (1.45%) Zn (1.85%) Zr (1.79%) |
Number of Data Objects | 200,000 |
Number of Configurations | 199,999 |
Number of Atoms | 14,631,866 |
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_zdy2xz6y88nl_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.