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conda-forge / packages / smee 0.16.2

0

Differentiably evaluate energies using SMIRNOFF force fields

copied from cf-post-staging / smee

License: MIT
Home: https://github.com/SimonBoothroyd/smee
Development: https://github.com/SimonBoothroyd/smee
Documentation: https://github.com/SimonBoothroyd/smee
36409 total downloads
Last upload: 2 months and 12 days ago

Installers

noarch v0.16.2

conda install

To install this package run one of the following:
conda install conda-forge::smee

Description

A framework that aims to offer a simple API for differentiably evaluating the energy of SMIRNOFF force fields applied to molecules using pytorch.

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