yongxinlyu/inverse-design-2d-perovskites: v1.0.0 – Code and data for inverse design of 2D DJ perovskites

This release provides the code and processed datasets supporting the manuscript: "Fingerprinting Organic Molecules for the Inverse Design of Two-Dimensional Hybrid Perovskites with Target Energetics" The release includes: Molecular fingerprinting and morphing code Machine-learning models for HOMO/LUMO prediction Synthesis feasibility screening tools Final candidate lists corresponding to Tables S4–S6 This version corresponds to the snapshot archived on Zenodo and should be used for citation and reproduction.