Repositories list

• .github

  Public
  github-config

  3•0•0•1•Updated Mar 27, 2025Mar 27, 2025

• deepmodeling-projects

  Public
  DeepModeling projects

  awesome-list

  Creative Commons Attribution Share Alike 4.0 International

  •2•4•0•2•Updated Mar 27, 2025Mar 27, 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

  •171•189•97•6•Updated Mar 27, 2025Mar 27, 2025

• deepmd-kit

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

  nodejspythonc+ 16deep-learningcpptensorflowcudamolecular-dynamicspytorchcomputational-chemistry+ 9

  Python

  •

  GNU Lesser General Public License v3.0

  •535•1.6k•81•13•Updated Mar 26, 2025Mar 26, 2025

• 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

  •45•68•14•1•Updated Mar 26, 2025Mar 26, 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

  •177•330•45•10•Updated Mar 25, 2025Mar 25, 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

  •139•208•20•15•Updated Mar 25, 2025Mar 25, 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

  •20•24•9•2•Updated Mar 24, 2025Mar 24, 2025

• deepmodeling_sphinx

  Public
  Sphinx extension for DeepModeling projects

  pythonsphinx

  CSS

  •

  GNU Lesser General Public License v3.0

  •7•3•0•3•Updated Mar 24, 2025Mar 24, 2025

• reacnetgenerator

  Public
  an automatic reaction network generator for reactive molecular dynamics simulation

  pythonreactionhmm+ 3reactivenetworkmd

  Python

  •

  GNU Lesser General Public License v3.0

  •41•84•7•11•Updated Mar 24, 2025Mar 24, 2025

• dpgui

  Public
  A web-based GUI for user inputs

  vuejswebapp

  Vue

  •

  GNU Lesser General Public License v3.0

  •5•7•0•7•Updated Mar 24, 2025Mar 24, 2025

• deepmd-gnn

  Public
  DeePMD-kit plugin for various graph neural network models

  pythonpytorchmace+ 3deepmdnequipdeepmd-kit

  Python

  •

  GNU Lesser General Public License v3.0

  •6•32•3•2•Updated Mar 24, 2025Mar 24, 2025

• dpdispatcher

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

  job-schedulerslurmlsf+ 3pbspythonhpc

  Python

  •

  GNU Lesser General Public License v3.0

  •55•49•18•2•Updated Mar 24, 2025Mar 24, 2025

• dargs

  Public
  Argument processing for the deep modeling project.

  python

  Python

  •

  GNU Lesser General Public License v3.0

  •3•5•2•1•Updated Mar 24, 2025Mar 24, 2025

• DeePTB

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

  machine-learningdfttight-binding+ 2hamiltonianslater-koster

  Python

  •

  GNU Lesser General Public License v3.0

  •17•68•14•3•Updated Mar 20, 2025Mar 20, 2025

• jax-fem

  Public
  Differentiable Finite Element Method with JAX

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

  Python

  •

  GNU General Public License v3.0

  •56•360•28•2•Updated Mar 18, 2025Mar 18, 2025

• dpgen2

  Public
  2nd generation of the Deep Potential GENerator

  pythonconcurrent-learning

  Python

  •

  GNU Lesser General Public License v3.0

  •32•37•12•5•Updated Mar 18, 2025Mar 18, 2025

• AIS-Square

  Public
  GNU Lesser General Public License v3.0

  •8•13•5•1•Updated Mar 18, 2025Mar 18, 2025

• blog

  Public
  DeepModeling Blog

  blogmarkdown

  TeX

  •

  GNU Lesser General Public License v3.0

  •8•1•0•2•Updated Mar 13, 2025Mar 13, 2025

• Uni-Mol

  Public
  Official Repository for the Uni-Mol Series Methods

  molecular-modelingpre-trained-modelpretraining+ 1deep-learning

  Python

  •

  MIT License

  •136•820•90•0•Updated Mar 13, 2025Mar 13, 2025

• APEX

  Public
  APEX: Alloy Properties EXplorer using simulations

  Python

  •

  GNU Lesser General Public License v3.0

  •23•29•1•1•Updated Mar 11, 2025Mar 11, 2025

• rid-kit

  Public
  Reinforced dynamics

  Python

  •

  GNU Lesser General Public License v3.0

  •24•47•2•3•Updated Mar 7, 2025Mar 7, 2025

• args

  Public
  DeepModeling dargs arguments generation

  npm-package

  Python

  •

  GNU Lesser General Public License v3.0

  •2•2•0•0•Updated Mar 6, 2025Mar 6, 2025

• deepflame-dev

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

  C++

  •

  GNU General Public License v3.0

  •74•156•20•2•Updated Feb 21, 2025Feb 21, 2025

• LibRI

  Public
  C++

  •

  GNU General Public License v3.0

  •7•6•2•1•Updated Feb 18, 2025Feb 18, 2025

• GPUMD

  Public
  Graphics Processing Units Molecular Dynamics

  Cuda

  •

  GNU General Public License v3.0

  •129•5•0•0•Updated Feb 14, 2025Feb 14, 2025

• openlam

  Public
  Python

  •

  GNU Lesser General Public License v2.1

  •5•15•0•0•Updated Feb 10, 2025Feb 10, 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

  •4•6•1•0•Updated Dec 21, 2024Dec 21, 2024

• DeePDih

  Public
  Deep Potential driven molecular dihedral scan toolkit

  Python

  •

  MIT License

  •3•5•0•0•Updated Dec 21, 2024Dec 21, 2024

• Uni-Electrolyte

  Public
  Python

  •1•0•0•0•Updated Nov 28, 2024Nov 28, 2024