Name: JARVIS AGRA CO
License: CC-BY-4.0

Dataset

JARVIS_AGRA_CO

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Species content of dataset

Name :

JARVIS_AGRA_CO

Authors :

Zhi Wen Chen, Zachary Gariepy, Lixin Chen, Xue Yao, Abu Anand, Szu-Jia Liu, Conrard Giresse Tetsassi Feugmo, Isaac Tamblyn, Chandra Veer Singh

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.

DOI :

https://doi.org/10.60732/3e9ff0b1 https://commons.datacite.org/doi.org/10.60732/3e9ff0b1

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 CO." ColabFit, 2023. https://doi.org/10.60732/3e9ff0b1.

ColabFit ID :

DS_1ynp8v7d3er5_0

Extended ID :

JARVIS_AGRA_CO__Chen-Gariepy-Chen-Yao-Anand-Liu-Feugmo-Tamblyn-Singh__DS_1ynp8v7d3er5_0

Date Added :

2023-09-13

License :

CC-BY-4.0

Downloads :

Num. Configurations :

194

Num. Atoms :

12,804

Calculated Property Types :

adsorption_energy

Elements :

C (1.52%) Co (15.58%) Cu (22.33%) Fe (25.52%) Mo (13.68%) Ni (19.86%) O (1.52%)

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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