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 https://commons.datacite.org/doi.org/10.60732/692a415c https://doi.datacite.org/dois/10.60732%2F692a415c https://doi.org/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. https://doi.org/10.60732/692a415c.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

280

Num. Atoms :

19,040

Downloads :

Calculated Property Types :

adsorption_energy

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%)

Methods :

DFT-PBE

Software :

VASP

Publication Link :

https://doi.org/10.1021/acscatal.2c03675

Data Source Link :

https://figshare.com/ndownloader/files/41923284

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