Dataset
JARVIS_Open_Catalyst_10K
Species content of dataset
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| Name | JARVIS_Open_Catalyst_10K |
|---|---|
| Extended ID | JARVIS_Open_Catalyst_10K__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_6dcul0b17524_0 |
| Description | The JARVIS_Open_Catalyst_10K dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations from the 10K 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/b10d497c
https://commons.datacite.org/doi.org/10.60732/b10d497c https://doi.datacite.org/dois/10.60732%2Fb10d497c https://doi.org/10.60732/b10d497c 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 10K." ColabFit, 2023. https://doi.org/10.60732/b10d497c. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
cauchy_stress energy |
| Elements |
Ag (1.13%)
Al (4.23%) As (2.13%) Au (1.36%) B (0.05%) Bi (0.74%) C (2.15%) Ca (2.03%) Cd (0.64%) Cl (1.01%) Co (1.6%) Cr (1.28%) Cs (0.32%) Cu (1.77%) Fe (1.3%) Ga (2.66%) Ge (2.06%) H (4.21%) Hf (2.82%) Hg (0.53%) In (1.57%) Ir (1.36%) K (0.81%) Mn (1.11%) Mo (1.6%) N (2.4%) Na (1.17%) Nb (1.81%) Ni (2.55%) O (1.14%) Os (0.69%) P (3.08%) Pb (0.75%) Pd (2.83%) Pt (2.48%) Rb (0.45%) Re (0.62%) Rh (2.34%) Ru (1.61%) S (4.83%) Sb (1.31%) Sc (1.72%) Se (2.78%) Si (3.83%) Sn (1.53%) Sr (1.1%) Ta (1.99%) Tc (0.82%) Te (2.2%) Ti (4.06%) Tl (0.55%) V (2.11%) W (0.91%) Y (1.67%) Zn (1.77%) Zr (2.43%) |
| Number of Configurations | 34,938 |
| Number of Atoms | 2,719,837 |
| Publication Link | https://doi.org/10.1021/acscatal.0c04525 |
| Data Source Link | https://figshare.com/ndownloader/files/40566122 |
| Other Links |
https://jarvis.nist.gov/ https://github.com/Open-Catalyst-Project/ocp |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_6dcul0b17524_0 |
| Downloads | 11 |
| Files | colabfitspec.json |
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