Our open-source perovskite stability prediction framework consists of three stages (Figure ): (i) algorithmic ligand generation, (ii) geometric stability prediction through molecular dynamics (MD) simulations, and (iii) molecular feature extraction by machine learning (ML) classifier training. The software used to perform this study has been made publicly available. This software was designed to ingest libraries of ligand design components and automate the enumeration, characterization, and feature extraction of ligand candidates.