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    • blog

      Public
      DeepModeling Blog
      TeX
      9308Updated Feb 4, 2026Feb 4, 2026
    • .github

      Public
      4001Updated Feb 4, 2026Feb 4, 2026
    • Uni-Lab-OS

      Public
      A Platform for Laboratory Automation.
      Python
      41119514Updated Feb 3, 2026Feb 3, 2026
    • abacus-develop

      Public
      An electronic structure package based on either plane wave basis or numerical atomic orbitals.
      C++
      1902431935Updated Feb 3, 2026Feb 3, 2026
    • reacnetgenerator

      Public
      an automatic reaction network generator for reactive molecular dynamics simulation
      Python
      4395815Updated Feb 2, 2026Feb 2, 2026
    • dpgen2

      Public
      2nd generation of the Deep Potential GENerator
      Python
      3840189Updated Feb 2, 2026Feb 2, 2026
    • A deep learning package for many-body potential energy representation and molecular dynamics
      Python
      5891.9k9039Updated Feb 2, 2026Feb 2, 2026
    • MCP tools to connect LLMs and ABACUS jobs
      Python
      101903Updated 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
      Python
      5954184Updated Feb 1, 2026Feb 1, 2026
    • AIS-Square

      Public
      81552Updated Jan 30, 2026Jan 30, 2026
    • DeepModeling projects
      28020Updated Jan 29, 2026Jan 29, 2026
    • LAMBench

      Public
      A benchmark for Large Atomistic Models
      Python
      81410Updated Jan 29, 2026Jan 29, 2026
    • deepflame-dev

      Public
      A deep learning empowered open-source platform for reacting flow simulations
      C++
      82202260Updated 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
      Python
      1873773511Updated Jan 28, 2026Jan 28, 2026
    • dpdata

      Public
      A Python package for manipulating atomistic data of software in computational science
      Python
      1532432725Updated Jan 28, 2026Jan 28, 2026
    • Collecting a variety of Agent-Ready tool modules
      Python
      297810Updated Jan 27, 2026Jan 27, 2026
    • dpti

      Public
      A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
      Python
      233197Updated Jan 26, 2026Jan 26, 2026
    • dpgui

      Public
      A web-based GUI for user inputs
      Vue
      58010Updated Jan 26, 2026Jan 26, 2026
    • DeePMD-kit plugin for various graph neural network models
      Python
      85257Updated Jan 26, 2026Jan 26, 2026
    • dargs

      Public
      Argument processing for the deep modeling project.
      Python
      3622Updated Jan 26, 2026Jan 26, 2026
    • Sphinx extension for DeepModeling projects
      CSS
      6304Updated Jan 26, 2026Jan 26, 2026
    • jax-fem

      Public
      Differentiable Finite Element Method with JAX
      Python
      97579242Updated Jan 25, 2026Jan 25, 2026
    • DeePTB

      Public
      DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
      Python
      27100188Updated 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
      4879131Updated Jan 21, 2026Jan 21, 2026
    • dpnegf

      Public
      A NEGF Python package compatible to DeePTB method for efficient quantum transport simulations
      Python
      2111Updated Jan 21, 2026Jan 21, 2026
    • GPUMD

      Public
      Graphics Processing Units Molecular Dynamics
      Cuda
      1701100Updated 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
      4718785Updated Jan 15, 2026Jan 15, 2026
    • 2210380Updated Jan 4, 2026Jan 4, 2026
    • Jupyter Notebook
      0700Updated Jan 4, 2026Jan 4, 2026
    • community

      Public
      DeepModeling community content
      249103Updated Dec 25, 2025Dec 25, 2025