This repository contains software licenses that restrict software from being used in AI training datasets or AI technologies.

A physical property evaluation toolkit from the Open Forcefield Consortium.

Interface between ForceBalance and QCArchive

Geometry optimization code that includes the TRIC coordinate system

A distributed compute and database platform for quantum chemistry.

Differentiate all the things!

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

Dihedral scanner with wavefront propagation

A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format

bayesian optimization

Parameter/topology editor and molecular simulator

Utilities for working with Q-Chem

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

An open set of tools for automating tasks relating to small molecules

RESP plugin for PSI4

An open library for the analysis of molecular dynamics trajectories

OpenMM Command Line Application

Tinker: Software Tools for Molecular Design

Systematic force field optimization.

The Cooperative Computing Tools (cctools) enable large scale distributed computations to harness hundreds to thousands of machines from clusters, clouds, and grids.

OpenMM is a toolkit for molecular simulation using high performance GPU code.