Combining Psi4 and Numpy for education and development.

A top-level, user-focused, conglomerate repo for the NWChemEx project.

an automatic plot digitizer for spectroscopy images (i.e. XANES and Raman)

Automatic Multiple Experiment Simulation and Fitting

Tool to build force field input files for molecular simulation

The Chemistry Development Kit

A python package for exploring end-to-end chemistry workflows on quantum computers and simulators.

Code to support the paper: A. Fabrizio, A. Grisafi, B. Meyer, M. Ceriotti, and C. Corminboeuf, “Electron density learning of non-covalent systems”, Chem. Sci. 10, 9492 (2019)

Python module for quantum chemistry

Robust representation of semantically constrained graphs, in particular for molecules in chemistry

This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable and frozen electron density force fields. Functionality is a…

MatDeepLearn, package for graph neural networks in materials chemistry

Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website.

Cloud-based molecular simulations for everyone

Tinker9: Next Generation of Tinker with GPU Support

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

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

Graph neural networks for molecular design.

Developer repository for the LATTE code

Open-source foundation of the user-sponsored PyMOL molecular visualization system.

Message Passing Neural Networks for Molecule Property Prediction

Descriptor computation(chemistry) and (optional) storage for machine learning

NWChem: Open Source High-Performance Computational Chemistry

wxMacMolPlt is a graphical user interface principally for the GAMESS program

ParFit automates the process of fitting molecular-mechanics parameters to data obtained by ab-initio calculations.