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@deepmodeling

DeepModeling

Define the future of scientific computing together
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  1. deepmd-kit deepmd-kit Public

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

    Python 1.7k 558

  2. abacus-develop abacus-develop Public

    Forked from abacusmodeling/abacus-develop

    An electronic structure package based on either plane wave basis or numerical atomic orbitals.

    C++ 207 145

  3. Uni-Mol Uni-Mol Public

    Official Repository for the Uni-Mol Series Methods

    Python 906 142

  4. GPUMD GPUMD Public

    Forked from brucefan1983/GPUMD

    Graphics Processing Units Molecular Dynamics

    Cuda 9

  5. DeePTB DeePTB Public

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

    Python 83 21

  6. APEX APEX Public

    APEX: Alloy Properties EXplorer using simulations

    Python 36 24

Repositories

Showing 10 of 63 repositories
  • .github Public
    deepmodeling/.github’s past year of commit activity
    0 4 0 1 Updated Jul 21, 2025
  • dpti Public

    A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

    deepmodeling/dpti’s past year of commit activity
    Python 29 LGPL-3.0 20 9 2 Updated Jul 21, 2025
  • deepmd-kit Public

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

    deepmodeling/deepmd-kit’s past year of commit activity
    Python 1,711 LGPL-3.0 558 85 (2 issues need help) 13 Updated Jul 21, 2025
  • reacnetgenerator Public

    an automatic reaction network generator for reactive molecular dynamics simulation

    deepmodeling/reacnetgenerator’s past year of commit activity
    Python 90 LGPL-3.0 42 7 (1 issue needs help) 7 Updated Jul 21, 2025
  • deepmd-gnn Public

    DeePMD-kit plugin for various graph neural network models

    deepmodeling/deepmd-gnn’s past year of commit activity
    Python 48 LGPL-3.0 7 4 2 Updated Jul 21, 2025
  • dpgen Public

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

    deepmodeling/dpgen’s past year of commit activity
    Python 349 LGPL-3.0 182 48 (1 issue needs help) 11 Updated Jul 21, 2025
  • dpdispatcher Public

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

    deepmodeling/dpdispatcher’s past year of commit activity
    Python 51 LGPL-3.0 57 20 (2 issues need help) 5 Updated Jul 21, 2025
  • dpdata Public

    A Python package for manipulating atomistic data of software in computational science

    deepmodeling/dpdata’s past year of commit activity
    Python 212 LGPL-3.0 144 22 (3 issues need help) 15 Updated Jul 21, 2025
  • dpgui Public

    A web-based GUI for user inputs

    deepmodeling/dpgui’s past year of commit activity
    Vue 8 LGPL-3.0 5 0 7 Updated Jul 21, 2025
  • deepmodeling_sphinx Public

    Sphinx extension for DeepModeling projects

    deepmodeling/deepmodeling_sphinx’s past year of commit activity
    CSS 3 LGPL-3.0 6 0 3 Updated Jul 21, 2025
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