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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 557

  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++ 205 144

  3. Uni-Mol Uni-Mol Public

    Official Repository for the Uni-Mol Series Methods

    Python 900 142

  4. GPUMD GPUMD Public

    Forked from brucefan1983/GPUMD

    Graphics Processing Units Molecular Dynamics

    Cuda 8

  5. DeePTB DeePTB Public

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

    Python 82 21

  6. APEX APEX Public

    APEX: Alloy Properties EXplorer using simulations

    Python 34 24

Repositories

Showing 10 of 63 repositories
  • AI4S-agent-tools Public

    Collecting a variety of Agent-Ready tool modules

    deepmodeling/AI4S-agent-tools’s past year of commit activity
    Python 23 MIT 13 0 1 Updated Jul 17, 2025
  • unimol_tools Public

    unimol_tools: a easy-use & auto-ml molecule property prediction tool

    deepmodeling/unimol_tools’s past year of commit activity
    Python 9 MIT 1 1 0 Updated Jul 17, 2025
  • .github Public
    deepmodeling/.github’s past year of commit activity
    0 4 0 1 Updated Jul 17, 2025
  • dpdata Public

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

    deepmodeling/dpdata’s past year of commit activity
    Python 211 LGPL-3.0 144 22 (3 issues need help) 14 Updated Jul 17, 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.

    deepmodeling/build-your-agent’s past year of commit activity
    Jupyter Notebook 16 MIT 5 3 0 Updated Jul 17, 2025
  • AIS-Square Public
    deepmodeling/AIS-Square’s past year of commit activity
    13 LGPL-3.0 8 5 1 Updated Jul 16, 2025
  • ABACUS-agent-tools Public

    MCP tools to connect LLMs and ABACUS jobs

    deepmodeling/ABACUS-agent-tools’s past year of commit activity
    Python 10 LGPL-3.0 7 0 0 Updated Jul 16, 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 1,710 LGPL-3.0 557 86 (2 issues need help) 12 Updated Jul 16, 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 348 LGPL-3.0 182 48 (1 issue needs help) 10 Updated Jul 16, 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 15, 2025
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