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
ColabFit ID :
DS_armtbsouma25_0
Files :
colabfitspec.json
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.
Num. Configurations :
124,929
Num. Atoms :
9,719,646
Downloads :
41
Calculated Property Types :
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 (0.81%) Mn (1.16%) Mo (1.58%) N (2.48%) Na (1.12%) 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 (1.91%) 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%)
Methods :
DFT-rPBE
Software :
VASP
Publication Link :
https://doi.org/10.1021/acscatal.0c04525
Data Source Link :
https://figshare.com/ndownloader/files/40902845
Other Links :
https://jarvis.nist.gov/ https://github.com/Open-Catalyst-Project/ocp
Configuration Sets by Name :
Configuration Sets by ID :
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