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

<p>Dataset of the article &quot;Hydrogen-Induced Restructuring of a Cu(100) Electrode in&nbsp;Electroreduction Conditions&quot; accepted in J. Am. Chem. Soc.</p> <p>- ensemble_GCGA_all.db: The ASE database&nbsp;of all unique surface states from the grand canonical genetic algorithm (GCGA) search.</p> <p>-&nbsp;ensemble_LELM_refined.db: The ASE database&nbsp;of low-energy local minima surface states after refinement.</p> <p>-&nbsp;ensemble_LELM_GCDFT.db: The ASE database&nbsp;of&nbsp;low-energy local minima surface states with energy-potential relations obtained from grand canonical density functional theory (GCDFT) calculations.</p> <p>-&nbsp;input_GCGA.zip: input files of the GCGA search.</p> <p>-&nbsp;input_GCDFT.zip: input files of the GCDFT calculation.</p> <p>GCGA and GCDFT calculations are performed using the workflow or wrapper in the GOCIA package (https://github.com/zishengz/gocia)</p>