A deep learning package for many-body potential energy representation an...
MDAnalysis is a Python library to analyze molecular dynamics simulations.
A curated list of Python packages related to chemistry
Open-Source Quantum Chemistry – an electronic structure package in C++ d...
WebGL accelerated JavaScript molecular graphics library
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Des...
A deep learning framework for molecular docking
NequIP is a code for building E(3)-equivariant interatomic potentials
Semiempirical Extended Tight-Binding Program Package
NWChem: Open Source High-Performance Computational Chemistry
[IJCAI 2023 survey track]A curated list of resources for chemical pre-tr...
Avogadro libraries provide 3D rendering, visualization, analysis and dat...
Density-functional toolkit
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Combining Psi4 and Numpy for education and development.