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@deepmodeling

DeepModeling

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

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

    Python 1.7k 559

  2. abacus-develop Public

    Forked from abacusmodeling/abacus-develop

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

    C++ 208 145

  3. Uni-Mol Public

    Official Repository for the Uni-Mol Series Methods

    Python 911 144

  4. GPUMD Public

    Forked from brucefan1983/GPUMD

    Graphics Processing Units Molecular Dynamics

    Cuda 9

  5. DeePTB Public

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

    Python 83 21

  6. APEX Public

    APEX: Alloy Properties EXplorer using simulations

    Python 36 24

Repositories

Showing 10 of 63 repositories
  • .github Public
    0 4 0 1 Updated Jul 25, 2025
  • deepmd-kit Public

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

    Python 1,714 LGPL-3.0 559 85 (2 issues need help) 13 Updated Jul 25, 2025
  • AI4S-agent-tools Public

    Collecting a variety of Agent-Ready tool modules

    Python 24 MIT 15 0 0 Updated Jul 25, 2025
  • dpgen Public

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

    Python 351 LGPL-3.0 182 48 (1 issue needs help) 10 Updated Jul 25, 2025
  • dpdata Public

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

    Python 212 LGPL-3.0 144 22 (3 issues need help) 14 Updated Jul 25, 2025
  • abacus-develop Public Forked from abacusmodeling/abacus-develop

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

    C++ 208 LGPL-3.0 181 137 3 Updated Jul 25, 2025
  • dpgen2 Public Forked from dptech-corp/dpgen2

    2nd generation of the Deep Potential GENerator

    Python 40 LGPL-3.0 36 12 5 Updated Jul 24, 2025
  • deepmodeling-projects Public

    DeepModeling projects

    7 CC-BY-SA-4.0 2 0 7 Updated Jul 24, 2025
  • reacnetgenerator Public

    an automatic reaction network generator for reactive molecular dynamics simulation

    Python 91 LGPL-3.0 42 7 (1 issue needs help) 7 Updated Jul 25, 2025
  • build-your-agent Public

    An open project initiated by the DeepModeling community focused on constructing intelligent agents for scientific research. It is committed to assembling a reusable and extensible set of Agent-Ready tools, promoting the development and practical deployment of research agents through open collaboration.

    TypeScript 18 MIT 9 3 0 Updated Jul 24, 2025
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