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)本数据集源自《美国化学会志》（*Journal of the American Chemical Society*, JACS）刊载的论文：《CO电还原过程中表面羟基对铜原子级重构的作用》 gcga_db.zip：包含通过无约束或覆盖率约束的全局遗传聚类算法（GCGA）搜索所采样得到的结构的ASE数据库 input_GCGApoly.zip：用于运行支持多原子吸附物的GCGA（即GCGA_poly）的GOCIA软件输入文件 input_GCGApoly_fixcov.zip：用于运行带固定覆盖率约束的GCGA_poly的GOCIA软件输入文件 bader_xyz.zip：包含集合中典型结构的伯德（Bader）电荷的xyz格式文件 本次GCGA搜索采用GOCIA软件包的工作流完成，该研究发表于《物理化学化学物理》（*Physical Chemistry Chemical Physics*, PCCP）2025年第27卷第696-706页，源代码托管地址为https://github.com/zishengz/gocia