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