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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 556

  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++ 202 143

  3. Uni-Mol Uni-Mol Public

    Official Repository for the Uni-Mol Series Methods

    Python 896 142

  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 80 21

  6. APEX APEX Public

    APEX: Alloy Properties EXplorer using simulations

    Python 34 23

Repositories

Showing 10 of 63 repositories
  • .github Public
    deepmodeling/.github’s past year of commit activity
    0 4 0 1 Updated Jul 5, 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 23 (3 issues need help) 17 Updated Jul 4, 2025
  • abacus-develop Public Forked from abacusmodeling/abacus-develop

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

    deepmodeling/abacus-develop’s past year of commit activity
    C++ 202 LGPL-3.0 179 130 4 Updated Jul 4, 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 6 0 0 Updated Jul 4, 2025
  • DMFF Public

    DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.

    deepmodeling/DMFF’s past year of commit activity
    Python 175 LGPL-3.0 46 11 6 Updated Jul 4, 2025
  • deepmodeling-projects Public

    DeepModeling projects

    deepmodeling/deepmodeling-projects’s past year of commit activity
    7 CC-BY-SA-4.0 2 0 6 Updated Jul 3, 2025
  • AI4S-agent-tools Public

    Collecting a variety of Agent-Ready tool modules

    deepmodeling/AI4S-agent-tools’s past year of commit activity
    Python 18 MIT 9 0 1 Updated Jul 3, 2025
  • blog Public

    DeepModeling Blog

    deepmodeling/blog’s past year of commit activity
    TeX 3 LGPL-3.0 9 0 4 Updated Jul 3, 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 0 0 Updated Jul 3, 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 1,696 LGPL-3.0 556 86 (2 issues need help) 19 Updated Jul 3, 2025
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