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Extended ID JARVIS_AGRA_COOH_ChenGariepyChenYaoAnandLiuFeugmoTamblynSingh__DS_bggn2p6qw8zv_0
Description The JARVIS_AGRA_COOH 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
DOI 10.60732/692a415c

Cite as: Chen, Z. W., Gariepy, Z., Chen, L., Yao, X., Anand, A., Liu, S., Feugmo, C. G. T., Tamblyn, I., and Singh, C. V. "JARVIS AGRA COOH." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (1.47%)
Co (20.02%)
Cu (16.31%)
Fe (21.51%)
H (1.47%)
Mo (19.44%)
Ni (16.84%)
O (2.94%)
Number of Data Objects 280
Number of Configurations 280
Number of Atoms 19,040
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_bggn2p6qw8zv_0
Files colabfitspec.json

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