计算化学开源仓库 · 40 条

数据快照日期 2026-10-27。只列标题、来源与短摘要，阅读全文请访问原站。也可以回到 统一搜索 按关键词筛选，或用 AI 助手带出处地提问。

Python 22

• deepchem/deepchemGitHub 开源项目 · 2026-10-27

  Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

• PennyLaneAI/pennylaneGitHub 开源项目 · 2026-10-27

  PennyLane is an open-source quantum software platform for quantum computing, quantum machine learning, and quantum chemistry. Create meaningful quantum algorithms, from inspiratio…

• deepmodeling/deepmd-kitGitHub 开源项目 · 2026-10-27

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

• quantumlib/OpenFermionGitHub 开源项目 · 2026-10-27

  Python package for compiling and analyzing quantum algorithms to simulate electronic structures.

• MDAnalysis/mdanalysisGitHub 开源项目 · 2026-10-27

  MDAnalysis is a Python library to analyze molecular dynamics simulations.

• BradyAJohnston/MolecularNodesGitHub 开源项目 · 2026-10-27

  Toolbox for molecular animations in Blender, powered by Geometry Nodes.

• FoldingAtHome/coronavirusGitHub 开源项目 · 2026-10-13

  Folding@home COVID-19 efforts

• mir-group/nequipGitHub 开源项目 · 2026-10-25

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

• atomistic-machine-learning/schnetpackGitHub 开源项目 · 2026-10-27

  SchNetPack - Deep Neural Networks for Atomistic Systems

• Mariewelt/OpenChemGitHub 开源项目 · 2026-10-24

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

• mdtraj/mdtrajGitHub 开源项目 · 2026-10-27

  An open library for the analysis of molecular dynamics trajectories

• torchmd/torchmdGitHub 开源项目 · 2026-10-13

  End-To-End Molecular Dynamics (MD) Engine using PyTorch

• PennyLaneAI/demosGitHub 开源项目 · 2026-10-27

  Introductions to key concepts in quantum programming, as well as tutorials and implementations from cutting-edge quantum computing research.

• aligfellow/xyzrenderGitHub 开源项目 · 2026-10-27

  Publication-quality molecular graphics.

• aiqm/torchaniGitHub 开源项目 · 2026-10-27

  TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentials. It was originally developed and is cur…

• chemosim-lab/ProLIFGitHub 开源项目 · 2026-10-26

  Interaction Fingerprints for protein-ligand complexes and more

• mir-group/allegroGitHub 开源项目 · 2026-10-24

  Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials

• MolSSI/cookiecutter-cmsGitHub 开源项目 · 2026-10-18

  Python-centric Cookiecutter for Molecular Computational Chemistry Packages

• cclib/cclibGitHub 开源项目 · 2026-10-27

  Parsers and algorithms for computational chemistry logfiles

• deepqmc/deepqmcGitHub 开源项目 · 2026-09-28

  Deep learning quantum Monte Carlo for electrons in real space

• MinkaiXu/GeoDiffGitHub 开源项目 · 2026-10-25

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

• atomicarchitects/equiformer_v2GitHub 开源项目 · 2026-10-13

  [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

C++ 6

• lammps/lammpsGitHub 开源项目 · 2026-10-27

  Public development project of the LAMMPS MD software package

• openmm/openmmGitHub 开源项目 · 2026-10-27

  OpenMM is a toolkit for molecular simulation using high performance GPU code.

• psi4/psi4GitHub 开源项目 · 2026-10-25

  Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

• gnina/gninaGitHub 开源项目 · 2026-10-26

  A deep learning framework for molecular docking

• OpenChemistry/avogadrolibsGitHub 开源项目 · 2026-10-27

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

• plumed/plumed2GitHub 开源项目 · 2026-10-26

  Development version of plumed 2

开源项目 4

• qosf/awesome-quantum-softwareGitHub 开源项目 · 2026-10-27

  Curated list of open-source quantum software projects.

• lmmentel/awesome-python-chemistryGitHub 开源项目 · 2026-10-26

  A curated list of Python packages related to chemistry

• JuDFTteam/best-of-atomistic-machine-learningGitHub 开源项目 · 2026-10-26

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

• junxia97/awesome-pretrain-on-moleculesGitHub 开源项目 · 2026-10-26

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

Fortran 4

• cp2k/cp2kGitHub 开源项目 · 2026-10-27

  Quantum chemistry and solid state physics software package

• grimme-lab/xtbGitHub 开源项目 · 2026-10-27

  Semiempirical Extended Tight-Binding Program Package

• nwchemgit/nwchemGitHub 开源项目 · 2026-10-27

  NWChem: Open Source High-Performance Computational Chemistry

• crest-lab/crestGitHub 开源项目 · 2026-10-27

  CREST - A program for the automated exploration of low-energy molecular chemical space.

Jupyter Notebook 2

• 3dmol/3Dmol.jsGitHub 开源项目 · 2026-10-27

  WebGL accelerated JavaScript molecular graphics library

• psi4/psi4numpyGitHub 开源项目 · 2026-10-14

  Combining Psi4 and Numpy for education and development.

Cuda 1

• brucefan1983/GPUMDGitHub 开源项目 · 2026-10-27

  Graphics Processing Units Molecular Dynamics

Julia 1

• JuliaMolSim/DFTK.jlGitHub 开源项目 · 2026-10-26

  Density-functional toolkit

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