Repositories list

• .github

  Public
  github-config

  4•0•0•1•Updated Dec 13, 2025Dec 13, 2025

• GPUMD

  Public
  Graphics Processing Units Molecular Dynamics

  Cuda

  •

  GNU General Public License v3.0

  •160•9•0•0•Updated Dec 12, 2025Dec 12, 2025

• deepmd-kit

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

  nodejspythonc+ 17deep-learningcpptensorflowcudamolecular-dynamicspytorchcomputational-chemistry+ 10

  Python

  •

  GNU Lesser General Public License v3.0

  •581•1.8k•87•31•Updated Dec 12, 2025Dec 12, 2025

• deepmodeling-projects

  Public
  DeepModeling projects

  awesome-list

  Creative Commons Attribution Share Alike 4.0 International

  •2•8•0•16•Updated Dec 12, 2025Dec 12, 2025

• abacus-develop

  Public
  An electronic structure package based on either plane wave basis or numerical atomic orbitals.

  dftdensity-functional-theoryab-initio+ 1electronic-structure

  C++

  •

  GNU Lesser General Public License v3.0

  •185•230•189•3•Updated Dec 12, 2025Dec 12, 2025

• ABACUS-agent-tools

  Public
  MCP tools to connect LLMs and ABACUS jobs

  Python

  •

  GNU Lesser General Public License v3.0

  •9•17•0•0•Updated Dec 12, 2025Dec 12, 2025

• blog

  Public
  DeepModeling Blog

  blogmarkdown

  TeX

  •

  GNU Lesser General Public License v3.0

  •9•3•0•8•Updated Dec 11, 2025Dec 11, 2025

• sciencepedia

  Public
  15•90•10•1•Updated Dec 10, 2025Dec 10, 2025

• dpgen

  Public
  The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field

  pythonactive-learningconcurrent-learning

  Python

  •

  GNU Lesser General Public License v3.0

  •183•371•34•11•Updated Dec 10, 2025Dec 10, 2025

• dpdata

  Public
  A Python package for manipulating atomistic data of software in computational science

  pythonatomic-data

  Python

  •

  GNU Lesser General Public License v3.0

  •152•238•27•23•Updated Dec 10, 2025Dec 10, 2025

• dpti

  Public
  A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

  workflowmolecular-dynamicsfree-energy+ 2atomistic-simulationsthermodynamic-integration

  Python

  •

  GNU Lesser General Public License v3.0

  •23•30•9•6•Updated Dec 8, 2025Dec 8, 2025

• reacnetgenerator

  Public
  an automatic reaction network generator for reactive molecular dynamics simulation

  pythonreactionhmm+ 3reactivenetworkmd

  Python

  •

  GNU Lesser General Public License v3.0

  •42•95•7•13•Updated Dec 8, 2025Dec 8, 2025

• dpgui

  Public
  A web-based GUI for user inputs

  vuejswebapp

  Vue

  •

  GNU Lesser General Public License v3.0

  •5•8•0•10•Updated Dec 8, 2025Dec 8, 2025

• deepmodeling_sphinx

  Public
  Sphinx extension for DeepModeling projects

  pythonsphinx

  CSS

  •

  GNU Lesser General Public License v3.0

  •6•3•0•4•Updated Dec 8, 2025Dec 8, 2025

• dpdispatcher

  Public
  generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish

  pythonhpcjob-scheduler+ 3slurmlsfpbs

  Python

  •

  GNU Lesser General Public License v3.0

  •59•53•18•3•Updated Dec 8, 2025Dec 8, 2025

• dargs

  Public
  Argument processing for the deep modeling project.

  python

  Python

  •

  GNU Lesser General Public License v3.0

  •3•6•2•3•Updated Dec 8, 2025Dec 8, 2025

• deepmd-gnn

  Public
  DeePMD-kit plugin for various graph neural network models

  pythonpytorchmace+ 3deepmdnequipdeepmd-kit

  Python

  •

  GNU Lesser General Public License v3.0

  •8•51•5•5•Updated Dec 8, 2025Dec 8, 2025

• LAMBench

  Public
  A benchmark for Large Atomistic Models

  Python

  •

  MIT License

  •7•10•1•4•Updated Dec 8, 2025Dec 8, 2025

• AIS-Square

  Public
  GNU Lesser General Public License v3.0

  •8•15•5•2•Updated Dec 3, 2025Dec 3, 2025

• DMFF

  Public
  DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.

  Python

  •

  GNU Lesser General Public License v3.0

  •47•181•8•5•Updated Dec 2, 2025Dec 2, 2025

• dpgen2

  Public
  2nd generation of the Deep Potential GENerator

  pythonconcurrent-learning

  Python

  •

  GNU Lesser General Public License v3.0

  •38•40•17•7•Updated Dec 2, 2025Dec 2, 2025

• DeePTB

  Public
  DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.

  machine-learningdfttight-binding+ 2hamiltonianslater-koster

  Python

  •

  GNU Lesser General Public License v3.0

  •24•92•21•10•Updated Nov 30, 2025Nov 30, 2025

• dftio

  Public
  dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning models.

  Jupyter Notebook

  •

  MIT License

  •8•13•4•0•Updated Nov 26, 2025Nov 26, 2025

• args

  Public
  DeepModeling dargs arguments generation

  npm-package

  Python

  •

  GNU Lesser General Public License v3.0

  •2•2•0•5•Updated Nov 24, 2025Nov 24, 2025

• workflows

  Public
  reusing workflows and images for GitHub Actions

  github-actions

  4•4•0•2•Updated Nov 24, 2025Nov 24, 2025

• jax-fem

  Public
  Differentiable Finite Element Method with JAX

  topology-optimizationfinite-element-methodsjax+ 1differentiable-programming

  Python

  •

  GNU General Public License v3.0

  •92•546•23•2•Updated Nov 13, 2025Nov 13, 2025

• AI4S-agent-tools

  Public
  Collecting a variety of Agent-Ready tool modules

  Python

  •

  MIT License

  •30•70•0•0•Updated Nov 8, 2025Nov 8, 2025

• community

  Public
  DeepModeling community content

  23•89•0•4•Updated Nov 3, 2025Nov 3, 2025

• unimol_tools

  Public
  unimol_tools: a easy-use & auto-ml molecule property prediction tool

  Python

  •

  MIT License

  •6•25•3•0•Updated Oct 30, 2025Oct 30, 2025

• deepflame-dev

  Public
  A deep learning empowered open-source platform for reacting flow simulations

  C++

  •

  GNU General Public License v3.0

  •83•195•26•0•Updated Oct 11, 2025Oct 11, 2025