SchNet4AIM-DATA

This repository compiles the source data, with a particular focus on electronic structure calculations, utilized to support the findings related to the SchNet4AIM code (DOI: 10.5281/zenodo.10802320).

This repository includes three primary files: Database.zip, containing the electronic and energetic databases utilized to evaluate the performance of the SchNet4AIM models; electronic_structure.zip, which gathers the geometries and trajectories pertinent to the electronic structure calculations conducted in this study; and Source_data.zip, which consolidates the source data attributed to each of the figures found in the main and supplementary information files.