Dataset

JARVIS_AGRA_CO



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Name JARVIS_AGRA_CO
Extended ID JARVIS_AGRA_CO_ChenGariepyChenYaoAnandLiuFeugmoTamblynSingh__DS_1ynp8v7d3er5_0
Description The JARVIS_AGRA_CO dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains data from the CO2 reduction reaction (CO2RR) dataset from Chen et al., as used in the automated graph representation algorithm (AGRA) training dataset: a collection of DFT training data for training a graph representation method to extract the local chemical environment of metallic surface adsorption sites. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Authors Zhi Wen Chen
Zachary Gariepy
Lixin Chen
Xue Yao
Abu Anand
Szu-Jia Liu
Conrard Giresse Tetsassi Feugmo
Isaac Tamblyn
Chandra Veer Singh
Elements C (1.52%)
Co (15.58%)
Cu (22.33%)
Fe (25.52%)
Mo (13.68%)
Ni (19.86%)
O (1.52%)
Number of Data Objects 194
Number of Configurations 194
Number of Atoms 12,804
Links https://doi.org/10.1021/acscatal.2c03675
https://figshare.com/ndownloader/files/41923284
https://github.com/Feugmo-Group/AGRA
https://jarvis.nist.gov/
https://doi.org/10.1063/5.0140487
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_1ynp8v7d3er5_0
Files colabfitspec.json

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