Dataset
JARVIS_Open_Catalyst_100K
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| Name | JARVIS_Open_Catalyst_100K |
|---|---|
| Extended ID | JARVIS_Open_Catalyst_100K__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_armtbsouma25_0 |
| Description | The JARVIS_Open_Catalyst_100K dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations from the 100K training, rest validation and test dataset from the Open Catalyst Project (OCP). JARVIS is a set of tools and datasets built to meet current materials design challenges. |
| 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/ae1c7e2f
https://commons.datacite.org/doi.org/10.60732/ae1c7e2f https://doi.datacite.org/dois/10.60732%2Fae1c7e2f https://doi.org/10.60732/ae1c7e2f 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. "JARVIS Open Catalyst 100K." ColabFit, 2023. https://doi.org/10.60732/ae1c7e2f. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ag (1.14%) Al (4.26%) As (2.08%) Au (1.37%) B (0.04%) Bi (0.74%) C (2.09%) Ca (2.02%) Cd (0.66%) Cl (1.03%) Co (1.56%) Cr (1.24%) Cs (0.29%) Cu (1.81%) Fe (1.33%) Ga (2.66%) Ge (2.06%) H (4.18%) Hf (2.92%) Hg (0.55%) In (1.57%) Ir (1.41%) K (0.82%) Mn (1.16%) Mo (1.58%) N (2.48%) Na (1.13%) Nb (1.8%) Ni (2.61%) O (1.14%) Os (0.71%) P (3.11%) Pb (0.75%) Pd (2.8%) Pt (2.47%) Rb (0.45%) Re (0.62%) Rh (2.36%) Ru (1.55%) S (4.88%) Sb (1.37%) Sc (1.7%) Se (2.72%) Si (3.84%) Sn (1.56%) Sr (1.12%) Ta (1.92%) Tc (0.84%) Te (2.11%) Ti (4.08%) Tl (0.53%) V (2.14%) W (0.89%) Y (1.62%) Zn (1.79%) Zr (2.36%) |
| Number of Configurations | 124,943 |
| Number of Atoms | 9,720,870 |
| Links |
https://figshare.com/ndownloader/files/40902845 https://doi.org/10.1021/acscatal.0c04525 https://jarvis.nist.gov/ https://github.com/Open-Catalyst-Project/ocp |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_armtbsouma25_0 |
| Files | colabfitspec.json |
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