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autode

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Automated reaction profile generation

Installation

To install this package, run one of the following:

Conda
$conda install conda-forge::autode

Usage Tracking

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Downloads (Last 6 months): 0

Description

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.

About

Summary

Automated reaction profile generation

Last Updated

Jun 6, 2025 at 08:12

License

MIT

Total Downloads

489.3K

Supported Platforms

macOS-64
macOS-arm64
win-64
linux-64