Dataset from ACS Catal. paper: Dopant-Dependent Boron Arrangement and Chemistry of Metal Boride Surface

Dataset from ACS Catal. paper: Dopant-Dependent Boron Arrangement and Chemistry of Metal Boride Surface GCGO_inputs.zipGOCIA input files and scripts for one-shot grand canonical global optimization (GCGO) sampling of doped surface phases and adsorption configurations. ensemble_doping.zipASE databases of sampled structures from GCGO for the doped surfaces with varying surface B stoichiometries. ensemble_adsorption.tgzASE databases of sampled structures from GCGO for the various adsorbates on all accessible surface phases. accessible_GMs.zipJSON files of accessible surface phases and XYZ files of their Bader charges. > GCGO searches are performed using the workflow in the GOCIA package(PCCP, 2025, 27, 696-706, code at https://github.com/zishengz/gocia)