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
A deep learning framework for molecular docking
NequIP is a code for building E(3)-equivariant interatomic potentials
Semiempirical Extended Tight-Binding Program Package
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
NWChem: Open Source High-Performance Computational Chemistry
Publication-quality molecular graphics.
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
Density-functional toolkit
Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Parsers and algorithms for computational chemistry logfiles
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).