#计算机科学#A deep learning package for many-body potential energy representation and molecular dynamics
翻译 - 用于多体势能表示和分子动力学的深度学习包
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
翻译 - 开源量子化学–由Python驱动的C ++电子结构包
WebGL accelerated JavaScript molecular graphics library
#计算机科学#OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
#计算机科学#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
#Awesome#🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
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.
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
Parsers and algorithms for computational chemistry logfiles
Powerful, efficient particle trajectory analysis in scientific Python.