The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

Differentiate all the things!

Fragment molecules for quantum mechanics torsion scans

A Package for Parametrization of Molecular Mechanics Force Fields

The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.

Python-based library for easy force-field fitting

Graph neural network for OPLS force field parameterization

Tactic MMIC translator for OpenFF/MMSchema

MAPSCI: Multipole Approach of Predicting and Scaling Cross Interactions