A deep learning package for many-body potential energy representation and molecular dynamics

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++ driven by Python

WebGL accelerated JavaScript molecular graphics library

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

NequIP is a code for building E(3)-equivariant interatomic potentials

A deep learning framework for molecular docking

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-trained models

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

Density-functional toolkit

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

Combining Psi4 and Numpy for education and development.

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

Parsers and algorithms for computational chemistry logfiles

Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).

Powerful, efficient particle trajectory analysis in scientific Python.