Repositories list

• .github

  Public

  deepmodeling/.github’s past year of commit activity
  github-config

  github-config

  44 forks•00 stars•00 issues•11 pull request•Updated Apr 22, 2026Apr 22, 2026

• deepmd-kit

  Public

  deepmodeling/deepmd-kit’s past year of commit activity
  A deep learning package for many-body potential energy representation and molecular dynamics

  nodejspythonc+ 17

  nodejspythoncdeep-learningcpptensorflowcudamolecular-dynamicspytorchcomputational-chemistry+ 10

  Python

  •

  GNU Lesser General Public License v3.0

  •608608 forks•1.9k1.9k stars•103103 issues•3636 pull requests•Updated Apr 22, 2026Apr 22, 2026

• abacus-develop

  Public

  deepmodeling/abacus-develop’s past year of commit activity
  An electronic structure package based on either plane wave basis or numerical atomic orbitals.

  dftdensity-functional-theoryab-initio+ 1

  dftdensity-functional-theoryab-initioelectronic-structure

  C++

  •

  GNU Lesser General Public License v3.0

  •271271 forks•260260 stars•181181 issues•44 pull requests•Updated Apr 22, 2026Apr 22, 2026

• Uni-Lab-OS

  Public

  deepmodeling/Uni-Lab-OS’s past year of commit activity
  A Platform for Laboratory Automation.

  Python

  •

  GNU General Public License v3.0

  •5555 forks•147147 stars•88 issues•2929 pull requests•Updated Apr 22, 2026Apr 22, 2026

• dpti

  Public

  deepmodeling/dpti’s past year of commit activity
  A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

  workflowmolecular-dynamicsfree-energy+ 2

  workflowmolecular-dynamicsfree-energyatomistic-simulationsthermodynamic-integration

  Python

  •

  GNU Lesser General Public License v3.0

  •2424 forks•3636 stars•99 issues•77 pull requests•Updated Apr 20, 2026Apr 20, 2026

• dpgui

  Public
  A web-based GUI for user inputs

  vuejswebapp

  vuejswebapp

  Vue

  •

  GNU Lesser General Public License v3.0

  •55 forks•99 stars•00 issues•1010 pull requests•Updated Apr 20, 2026Apr 20, 2026

• reacnetgenerator

  Public

  deepmodeling/reacnetgenerator’s past year of commit activity
  an automatic reaction network generator for reactive molecular dynamics simulation

  pythonreactionhmm+ 3

  pythonreactionhmmreactivenetworkmd

  Python

  •

  GNU Lesser General Public License v3.0

  •4747 forks•9898 stars•88 issues•1515 pull requests•Updated Apr 20, 2026Apr 20, 2026

• dpdispatcher

  Public

  deepmodeling/dpdispatcher’s past year of commit activity
  generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish

  pythonhpcjob-scheduler+ 3

  pythonhpcjob-schedulerslurmlsfpbs

  Python

  •

  GNU Lesser General Public License v3.0

  •6161 forks•5757 stars•2020 issues•44 pull requests•Updated Apr 20, 2026Apr 20, 2026

• dpdata

  Public

  deepmodeling/dpdata’s past year of commit activity
  A Python package for manipulating atomistic data of software in computational science

  pythonatomic-data

  pythonatomic-data

  Python

  •

  GNU Lesser General Public License v3.0

  •159159 forks•246246 stars•2929 issues•2727 pull requests•Updated Apr 20, 2026Apr 20, 2026

• dargs

  Public

  deepmodeling/dargs’s past year of commit activity
  Argument processing for the deep modeling project.

  python

  python

  Python

  •

  GNU Lesser General Public License v3.0

  •44 forks•66 stars•33 issues•33 pull requests•Updated Apr 20, 2026Apr 20, 2026

• deepmodeling_sphinx

  Public

  deepmodeling/deepmodeling_sphinx’s past year of commit activity
  Sphinx extension for DeepModeling projects

  pythonsphinx

  pythonsphinx

  CSS

  •

  GNU Lesser General Public License v3.0

  •66 forks•33 stars•00 issues•44 pull requests•Updated Apr 20, 2026Apr 20, 2026

• deepmd-gnn

  Public
  DeePMD-kit plugin for various graph neural network models

  pythonpytorchmace+ 3

  pythonpytorchmacedeepmdnequipdeepmd-kit

  Python

  •

  GNU Lesser General Public License v3.0

  •99 forks•5454 stars•66 issues•1111 pull requests•Updated Apr 20, 2026Apr 20, 2026

• LAMBench

  Public
  A benchmark for Large Atomistic Models

  Python

  •

  MIT License

  •99 forks•1616 stars•11 issue•11 pull request•Updated Apr 20, 2026Apr 20, 2026

• AIS-Square

  Public
  GNU Lesser General Public License v3.0

  •99 forks•1515 stars•55 issues•22 pull requests•Updated Apr 19, 2026Apr 19, 2026

• dpnegf

  Public

  deepmodeling/dpnegf’s past year of commit activity
  A NEGF Python package compatible to DeePTB method for efficient quantum transport simulations

  Python

  •

  GNU Lesser General Public License v3.0

  •22 forks•44 stars•11 issue•55 pull requests•Updated Apr 19, 2026Apr 19, 2026

• deepmodeling-projects

  Public
  DeepModeling projects

  awesome-list

  awesome-list

  Creative Commons Attribution Share Alike 4.0 International

  •22 forks•88 stars•00 issues•2626 pull requests•Updated Apr 16, 2026Apr 16, 2026

• dpgen

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

  pythonactive-learningconcurrent-learning

  pythonactive-learningconcurrent-learning

  Python

  •

  GNU Lesser General Public License v3.0

  •191191 forks•386386 stars•3838 issues•1313 pull requests•Updated Apr 15, 2026Apr 15, 2026

• jax-fem

  Public

  deepmodeling/jax-fem’s past year of commit activity
  Differentiable Finite Element Method with JAX

  topology-optimizationfinite-element-methodsjax+ 1

  topology-optimizationfinite-element-methodsjaxdifferentiable-programming

  Python

  •

  GNU General Public License v3.0

  •115115 forks•649649 stars•2525 issues•22 pull requests•Updated Apr 14, 2026Apr 14, 2026

• dpgen2

  Public

  deepmodeling/dpgen2’s past year of commit activity
  2nd generation of the Deep Potential GENerator

  pythonconcurrent-learning

  pythonconcurrent-learning

  Python

  •

  GNU Lesser General Public License v3.0

  •3838 forks•4040 stars•1818 issues•88 pull requests•Updated Apr 13, 2026Apr 13, 2026

• AI4S-agent-tools

  Public
  Collecting a variety of Agent-Ready tool modules

  Python

  •

  MIT License

  •2828 forks•8080 stars•11 issue•00 pull requests•Updated Apr 9, 2026Apr 9, 2026

• unimol_tools

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

  Python

  •

  MIT License

  •88 forks•3030 stars•44 issues•00 pull requests•Updated Apr 8, 2026Apr 8, 2026

• ABACUS-agent-tools

  Public
  MCP tools to connect LLMs and ABACUS jobs

  Python

  •

  GNU Lesser General Public License v3.0

  •1616 forks•2323 stars•11 issue•55 pull requests•Updated Apr 7, 2026Apr 7, 2026

• DeePDih

  Public
  Deep Potential driven molecular dihedral scan toolkit

  Python

  •

  MIT License

  •33 forks•66 stars•00 issues•00 pull requests•Updated Apr 7, 2026Apr 7, 2026

• DMFF

  Public

  deepmodeling/DMFF’s past year of commit activity
  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

  •4848 forks•192192 stars•88 issues•44 pull requests•Updated Apr 7, 2026Apr 7, 2026

• CrystalFormer

  Public
  A Foundation Model for Crystal Structure Generation and Prediction

  crystaltransformergenerative-model+ 2

  crystaltransformergenerative-modelautoregressivereinforcement-finetuning

  Jupyter Notebook

  •

  Apache License 2.0

  •2222 forks•142142 stars•22 issues•44 pull requests•Updated Mar 31, 2026Mar 31, 2026

• args

  Public
  DeepModeling dargs arguments generation

  npm-package

  npm-package

  Python

  •

  GNU Lesser General Public License v3.0

  •22 forks•22 stars•00 issues•66 pull requests•Updated Mar 30, 2026Mar 30, 2026

• APEX

  Public

  deepmodeling/APEX’s past year of commit activity
  APEX: Alloy Properties EXplorer using simulations

  Python

  •

  GNU Lesser General Public License v3.0

  •3535 forks•4545 stars•11 issue•22 pull requests•Updated Mar 30, 2026Mar 30, 2026

• GPUMD

  Public
  Graphics Processing Units Molecular Dynamics

  Cuda

  •

  GNU General Public License v3.0

  •180180 forks•1212 stars•00 issues•00 pull requests•Updated Mar 27, 2026Mar 27, 2026

• deepflame-dev

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

  C++

  •

  GNU General Public License v3.0

  •8888 forks•210210 stars•2626 issues•00 pull requests•Updated Mar 25, 2026Mar 25, 2026

• DeePTB

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

  machine-learningdfttight-binding+ 2

  machine-learningdfttight-bindinghamiltonianslater-koster

  Python

  •

  GNU Lesser General Public License v3.0

  •3131 forks•110110 stars•2020 issues•1010 pull requests•Updated Mar 19, 2026Mar 19, 2026