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    67 repositories

    • blog

      Public
      DeepModeling Blog
      blogmarkdown
      TeX
      •
      GNU Lesser General Public License v3.0
      •9•3•0•8•Updated Feb 4, 2026Feb 4, 2026

    • .github

      Public
      github-config
      4•0•0•1•Updated Feb 4, 2026Feb 4, 2026

    • Uni-Lab-OS

      Public
      A Platform for Laboratory Automation.
      Python
      •
      GNU General Public License v3.0
      •41•119•5•14•Updated Feb 3, 2026Feb 3, 2026

    • abacus-develop

      Public
      An electronic structure package based on either plane wave basis or numerical atomic orbitals.
      dftdensity-functional-theoryab-initioelectronic-structure
      C++
      •
      GNU Lesser General Public License v3.0
      •190•243•193•5•Updated Feb 3, 2026Feb 3, 2026

    • reacnetgenerator

      Public
      an automatic reaction network generator for reactive molecular dynamics simulation
      pythonreactionhmmreactivenetworkmd
      Python
      •
      GNU Lesser General Public License v3.0
      •43•95•8•15•Updated Feb 2, 2026Feb 2, 2026

    • dpgen2

      Public
      2nd generation of the Deep Potential GENerator
      pythonconcurrent-learning
      Python
      •
      GNU Lesser General Public License v3.0
      •38•40•18•9•Updated Feb 2, 2026Feb 2, 2026

    • deepmd-kit

      Public
      A deep learning package for many-body potential energy representation and molecular dynamics
      nodejspythoncdeep-learningcpptensorflowcudamolecular-dynamicspytorchcomputational-chemistry
      Python
      •
      GNU Lesser General Public License v3.0
      •589•1.9k•90•39•Updated Feb 2, 2026Feb 2, 2026

    • ABACUS-agent-tools

      Public
      MCP tools to connect LLMs and ABACUS jobs
      Python
      •
      GNU Lesser General Public License v3.0
      •10•19•0•3•Updated Feb 2, 2026Feb 2, 2026

    • dpdispatcher

      Public
      generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish
      pythonhpcjob-schedulerslurmlsfpbs
      Python
      •
      GNU Lesser General Public License v3.0
      •59•54•18•4•Updated Feb 1, 2026Feb 1, 2026

    • AIS-Square

      Public
      GNU Lesser General Public License v3.0
      •8•15•5•2•Updated Jan 30, 2026Jan 30, 2026

    • deepmodeling-projects

      Public
      DeepModeling projects
      awesome-list
      Creative Commons Attribution Share Alike 4.0 International
      •2•8•0•20•Updated Jan 29, 2026Jan 29, 2026

    • LAMBench

      Public
      A benchmark for Large Atomistic Models
      Python
      •
      MIT License
      •8•14•1•0•Updated Jan 29, 2026Jan 29, 2026

    • deepflame-dev

      Public
      A deep learning empowered open-source platform for reacting flow simulations
      C++
      •
      GNU General Public License v3.0
      •82•202•26•0•Updated Jan 28, 2026Jan 28, 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•377•35•11•Updated Jan 28, 2026Jan 28, 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
      •153•243•27•25•Updated Jan 28, 2026Jan 28, 2026

    • AI4S-agent-tools

      Public
      Collecting a variety of Agent-Ready tool modules
      Python
      •
      MIT License
      •29•78•1•0•Updated Jan 27, 2026Jan 27, 2026

    • dpti

      Public
      A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
      workflowmolecular-dynamicsfree-energyatomistic-simulationsthermodynamic-integration
      Python
      •
      GNU Lesser General Public License v3.0
      •23•31•9•7•Updated Jan 26, 2026Jan 26, 2026

    • dpgui

      Public
      A web-based GUI for user inputs
      vuejswebapp
      Vue
      •
      GNU Lesser General Public License v3.0
      •5•8•0•10•Updated Jan 26, 2026Jan 26, 2026

    • deepmd-gnn

      Public
      DeePMD-kit plugin for various graph neural network models
      pythonpytorchmacedeepmdnequipdeepmd-kit
      Python
      •
      GNU Lesser General Public License v3.0
      •8•52•5•7•Updated Jan 26, 2026Jan 26, 2026

    • dargs

      Public
      Argument processing for the deep modeling project.
      python
      Python
      •
      GNU Lesser General Public License v3.0
      •3•6•2•2•Updated Jan 26, 2026Jan 26, 2026

    • deepmodeling_sphinx

      Public
      Sphinx extension for DeepModeling projects
      pythonsphinx
      CSS
      •
      GNU Lesser General Public License v3.0
      •6•3•0•4•Updated Jan 26, 2026Jan 26, 2026

    • jax-fem

      Public
      Differentiable Finite Element Method with JAX
      topology-optimizationfinite-element-methodsjaxdifferentiable-programming
      Python
      •
      GNU General Public License v3.0
      •97•579•24•2•Updated Jan 25, 2026Jan 25, 2026

    • DeePTB

      Public
      DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
      machine-learningdfttight-bindinghamiltonianslater-koster
      Python
      •
      GNU Lesser General Public License v3.0
      •27•100•18•8•Updated Jan 25, 2026Jan 25, 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•187•8•5•Updated Jan 15, 2026Jan 15, 2026

    • sciencepedia

      Public
      22•103•8•0•Updated Jan 4, 2026Jan 4, 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