Self-Organization of Alloy Catalysts into Selectively Active Ensembles

This record contains curated files supporting the main analyses of the manuscript “Self-Organization of Alloy Catalysts into Selectively Active Ensembles”. The deposited materials include key optimized structures, representative GCMC–MD configurations, GCMC–MD workflow scripts, representative DFT input files, and the REANN model file. These files are provided to facilitate verification of the key structural models, adsorbate-induced surface-restructuring analysis, and representative DFT/REANN-based calculations.