computational-chemistry

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

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

A deep learning framework for molecular docking

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

Semiempirical Extended Tight-Binding Program Package

NWChem: Open Source High-Performance Computational Chemistry

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

[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models

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

Density-functional toolkit

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

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

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

Combining Psi4 and Numpy for education and development.

Parsers and algorithms for computational chemistry logfiles

Powerful, efficient particle trajectory analysis in scientific Python.