Repositories list

• .github

  Public
  github-config

  4•0•0•1•Updated Feb 11, 2026Feb 11, 2026

• Uni-Lab-OS

  Public
  A Platform for Laboratory Automation.

  Python

  •

  GNU General Public License v3.0

  •41•121•5•12•Updated Feb 11, 2026Feb 11, 2026

• 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

  •590•1.9k•88•40•Updated Feb 11, 2026Feb 11, 2026

• 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•243•27•23•Updated Feb 10, 2026Feb 10, 2026

• 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

  •187•379•37•11•Updated Feb 10, 2026Feb 10, 2026

• sciencepedia

  Public
  23•105•8•0•Updated Feb 10, 2026Feb 10, 2026

• 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

  •191•244•192•6•Updated Feb 10, 2026Feb 10, 2026

• 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

  •28•100•18•7•Updated Feb 9, 2026Feb 9, 2026

• 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•31•9•7•Updated Feb 9, 2026Feb 9, 2026

• dpgui

  Public
  A web-based GUI for user inputs

  vuejswebapp

  Vue

  •

  GNU Lesser General Public License v3.0

  •5•8•0•10•Updated Feb 9, 2026Feb 9, 2026

• reacnetgenerator

  Public
  an automatic reaction network generator for reactive molecular dynamics simulation

  pythonreactionhmm+ 3reactivenetworkmd

  Python

  •

  GNU Lesser General Public License v3.0

  •43•95•8•15•Updated Feb 9, 2026Feb 9, 2026

• 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•54•18•4•Updated Feb 9, 2026Feb 9, 2026

• deepmd-gnn

  Public
  DeePMD-kit plugin for various graph neural network models

  pythonpytorchmace+ 3deepmdnequipdeepmd-kit

  Python

  •

  GNU Lesser General Public License v3.0

  •8•52•5•7•Updated Feb 9, 2026Feb 9, 2026

• deepmodeling_sphinx

  Public
  Sphinx extension for DeepModeling projects

  pythonsphinx

  CSS

  •

  GNU Lesser General Public License v3.0

  •6•3•0•4•Updated Feb 9, 2026Feb 9, 2026

• dargs

  Public
  Argument processing for the deep modeling project.

  python

  Python

  •

  GNU Lesser General Public License v3.0

  •3•6•2•2•Updated Feb 9, 2026Feb 9, 2026

• LAMBench

  Public
  A benchmark for Large Atomistic Models

  Python

  •

  MIT License

  •8•14•1•1•Updated Feb 9, 2026Feb 9, 2026

• jax-fem

  Public
  Differentiable Finite Element Method with JAX

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

  Python

  •

  GNU General Public License v3.0

  •96•582•23•2•Updated Feb 8, 2026Feb 8, 2026

• deepmodeling-projects

  Public
  DeepModeling projects

  awesome-list

  Creative Commons Attribution Share Alike 4.0 International

  •2•8•0•20•Updated Feb 5, 2026Feb 5, 2026

• dpgen2

  Public
  2nd generation of the Deep Potential GENerator

  pythonconcurrent-learning

  Python

  •

  GNU Lesser General Public License v3.0

  •37•40•18•7•Updated Feb 5, 2026Feb 5, 2026

• blog

  Public
  DeepModeling Blog

  blogmarkdown

  TeX

  •

  GNU Lesser General Public License v3.0

  •9•3•0•8•Updated Feb 4, 2026Feb 4, 2026

• ABACUS-agent-tools

  Public
  MCP tools to connect LLMs and ABACUS jobs

  Python

  •

  GNU Lesser General Public License v3.0

  •11•19•0•4•Updated Feb 2, 2026Feb 2, 2026

• AIS-Square

  Public
  GNU Lesser General Public License v3.0

  •8•15•5•2•Updated Jan 30, 2026Jan 30, 2026

• deepflame-dev

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

  C++

  •

  GNU General Public License v3.0

  •83•204•26•0•Updated Jan 28, 2026Jan 28, 2026

• AI4S-agent-tools

  Public
  Collecting a variety of Agent-Ready tool modules

  Python

  •

  MIT License

  •28•78•1•0•Updated Jan 27, 2026Jan 27, 2026

• dflow

  Public
  Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows as the workflow engine…

  Python

  •

  GNU Lesser General Public License v3.0

  •48•79•13•1•Updated Jan 21, 2026Jan 21, 2026

• dpnegf

  Public
  A NEGF Python package compatible to DeePTB method for efficient quantum transport simulations

  Python

  •

  GNU Lesser General Public License v3.0

  •2•1•1•1•Updated Jan 21, 2026Jan 21, 2026

• GPUMD

  Public
  Graphics Processing Units Molecular Dynamics

  Cuda

  •

  GNU General Public License v3.0

  •170•11•0•0•Updated Jan 18, 2026Jan 18, 2026

• 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•188•8•5•Updated Jan 15, 2026Jan 15, 2026

• CrystalFormer-CSP

  Public
  Jupyter Notebook

  •

  Apache License 2.0

  •0•7•0•0•Updated Jan 4, 2026Jan 4, 2026

• community

  Public
  DeepModeling community content

  24•91•0•3•Updated Dec 25, 2025Dec 25, 2025