Dataset

JARVIS_AGRA_CHO


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Name :
JARVIS_AGRA_CHO
Extended ID :
JARVIS_AGRA_CHO__Chen-Gariepy-Chen-Yao-Anand-Liu-Feugmo-Tamblyn-Singh__DS_z3s0qui5vg5c_0
ColabFit ID :
DS_z3s0qui5vg5c_0
Files :
colabfitspec.json
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 https://commons.datacite.org/doi.org/10.60732/91b60711 https://doi.datacite.org/dois/10.60732%2F91b60711 https://doi.org/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. https://doi.org/10.60732/91b60711.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
216
Num. Atoms :
14,472
Downloads :
23
Calculated Property Types :
adsorption_energy cauchy_stress
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%)
Methods :
DFT-PBE+D3
Software :
VASP
Publication Link :
https://doi.org/10.1021/acscatal.2c03675
Data Source Link :
https://figshare.com/ndownloader/files/41923284
Other Links :
https://github.com/Feugmo-Group/AGRA https://jarvis.nist.gov/ https://doi.org/10.1063/5.0140487
Configuration Sets by Name :
Configuration Sets by ID :
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