Smee | Anaconda.org

conda-forge / packages / smee 0.12.1

0

Differentiably evaluate energies using SMIRNOFF force fields

copied from cf-staging / smee

License: MIT
Home: https://github.com/SimonBoothroyd/smee
Development: https://github.com/SimonBoothroyd/smee
Documentation: https://github.com/SimonBoothroyd/smee
9019 total downloads
Last upload: 26 days and 35 minutes ago

Installers

noarch v0.12.1

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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