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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