autode
Automated reaction profile generation
Automated reaction profile generation
To install this package, run one of the following:
autodE is a Python package designed for the rapid generation of chemical reaction (free) energy profiles from SMILES or xyz geometries of reactants and products. It makes use of external electronic structure packages to perform geometry optimisations, single point energy and force evaluations.
Summary
Automated reaction profile generation
Last Updated
Jun 6, 2025 at 08:12
License
MIT
Total Downloads
489.3K
Supported Platforms
GitHub Repository
https://github.com/duartegroup/autodE/Documentation
https://duartegroup.github.io/autodE/