Dataset from J. Am. Chem. Soc. paper: The role of surface hydroxyls in atomic-scale copper restructuring during CO electroreduction

Dataset from J. Am. Chem. Soc. paper: The role of surface hydroxyls in atomic-scale copper restructuring during CO electroreduction gcga_db.zipASE databases of sampled structured from unconstrained or coverage-constrained GCGA searches input_GCGApoly.zipGOCIA input files for running GCGA with polyatomic adsorbate support (GCGA_poly) input_GCGApoly_fixcov.zipGOCIA input files for runinig GCGA_poly with fixed coverage constraint bader_xyz.zipxyz files containing Bader charges of the representative structures from the ensembles GCGA searches are performed using the workflow in the GOCIA package (PCCP, 2025, 27, 696-706, code at https://github.com/zishengz/gocia)