smee-base
Differentiably evaluate energies using SMIRNOFF force fields
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Description
A framework that aims to offer a simple API for differentiably evaluating the energy of SMIRNOFF force fields applied to molecules using pytorch.
About
Summary
Differentiably evaluate energies using SMIRNOFF force fields
Last Updated
Dec 13, 2024 at 13:33
License
MIT
Supported Platforms
noarch
GitHub Repository
https://github.com/SimonBoothroyd/smeeDocumentation
https://github.com/SimonBoothroyd/smee