Computational Protocol for Modelling Supported Nanoparticle Catalysts with Strong Metal–Support Interactions

This dataset contains the Python code described in the STAR Protocol of the same name and used in the associated research paper (iScience, Volume 28, Issue 5, 112470). The code in the associated research paper was released under the Creative Commons Attribution 4.0 International (CC BY 4.0) license and is provided here in a reorganized, structured directory layout for direct use. The dataset includes example supported nanoparticle catalyst models and reference workflows that enable construction of SMSI systems, exploration of adsorption configurations, and analysis of simulated IR spectra. The dataset is intended to facilitate reproducibility, reuse, and extension of the methodology presented in the associated research paper and STAR Protocol.