Dataset from J. Am. Chem. Soc. paper: Hydrogen-Induced Restructuring of a Cu(100) Electrode in Electroreduction Conditions
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下载链接：
https://zenodo.org/record/7155426
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资源简介：
Dataset of the article "Hydrogen-Induced Restructuring of a Cu(100) Electrode in Electroreduction Conditions" accepted in J. Am. Chem. Soc.
- ensemble_GCGA_all.db: The ASE database of all unique surface states from the grand canonical genetic algorithm (GCGA) search.
- ensemble_LELM_refined.db: The ASE database of low-energy local minima surface states after refinement.
- ensemble_LELM_GCDFT.db: The ASE database of low-energy local minima surface states with energy-potential relations obtained from grand canonical density functional theory (GCDFT) calculations.
- input_GCGA.zip: input files of the GCGA search.
- input_GCDFT.zip: input files of the GCDFT calculation.
GCGA and GCDFT calculations are performed using the workflow or wrapper in the GOCIA package (https://github.com/zishengz/gocia)
创建时间：
2022-10-07
