Dataset

JARVIS_Open_Catalyst_10K


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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 atomic_forces
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 (1.32%)
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 34,943
Number of Atoms 2,720,316
Links https://figshare.com/ndownloader/files/40566122
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_6dcul0b17524_0
Files colabfitspec.json

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