#计算机科学#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
#计算机科学#NequIP is a code for building E(3)-equivariant interatomic potentials
A deep learning framework for molecular docking
#计算机科学#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
#Awesome#🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Density-functional toolkit
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
#计算机科学#Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Combining Psi4 and Numpy for education and development.
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.