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Extended ID JARVIS_AGRA_CHO_ChenGariepyChenYaoAnandLiuFeugmoTamblynSingh__DS_z3s0qui5vg5c_0
Description The JARVIS_AGRA_CHO 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 10.60732/91b60711

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 CHO." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (1.49%)
Co (20.66%)
Cu (16.43%)
Fe (21.71%)
H (1.49%)
Mo (19.99%)
Ni (16.73%)
O (1.49%)
Number of Data Objects 216
Number of Configurations 216
Number of Atoms 14,472
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_z3s0qui5vg5c_0
Files colabfitspec.json

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