Dataset from J. Am. Chem. Soc. paper: Hydrogen-Induced Restructuring of a Cu(100) Electrode in Electroreduction Conditions
收藏资源简介：
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)
