SchNet4AIM-DATA

Published: 18 March 2024| Version 1 | DOI: 10.17632/8f9g79pcvj.1
Contributor:
Miguel Gallegos

Description

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.

Files

Institutions

  • Universidad de Oviedo Facultad de Quimica

Categories

Chemistry, Physics, Theoretical Chemistry, Machine Learning

Related Links

Software
https://github.com/m-gallegos/SchNet4AIM
is related to this dataset

Licence