Dataset from J. Am. Chem. Soc. paper: H and CO Co-induced Roughening of Cu Surface in CO2 Electroreduction Conditions
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Dataset from J. Am. Chem. Soc. paper: H and CO Co-induced Roughening of Cu Surface in CO2 Electroreduction Conditions GCGA.zip step1_init_genrandom structure generation for the initial population of the GCGA search step2_init_opt batch optimization of the initial population step3_gcgaGCGA search resultASE database of all sampled structures from GCGA searches for Cu (100), (111), and (711) GCDFT.zip input_exampleinput files for surface charging calculations of optimized slabs resultASE database of all GCDFT-calculated low energy local minima for Cu (100), (111), and (711) MC_LSV.zip input_exampleinput files for running a simulated cathodic scan using the quasi-kinetic MC result_parsedtrajectory of key info of each simulation MC_CA.zip input_exampleinput files for running a constant potential simulation using the quasi-kinetic MC result_parsedtrajectory of key info of each simulation GCGA and GCDFT calculations are performed using the workflow or wrapper in the GOCIA package (https://github.com/zishengz/gocia)
