Supplementary files for CO Coadsorption Effects on Water-Gas Shift Reaction over Cu Clusters on Cu(111): Insights from Machine Learning Force Field and Microkinetic Modeling

Supplementary dataset accompanying the PCCP publication (DOI: 10.1039/D5CP05031F). The repository contains:(i) atomic configurations of initial (IS), transition (TS), and final states (FS) from NEB calculations using MLFF,(ii) training and validation datasets for Gaussian Approximation Potential (GAP), including input file and trained model outputs, and(iii) input files for microkinetic modeling performed with CatMAP.