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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++ 204 144

  3. Uni-Mol Uni-Mol Public

    Official Repository for the Uni-Mol Series Methods

    Python 897 142

  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
  • .github Public
    deepmodeling/.github’s past year of commit activity
    0 4 0 1 Updated Jul 11, 2025
  • AI4S-agent-tools Public

    Collecting a variety of Agent-Ready tool modules

    deepmodeling/AI4S-agent-tools’s past year of commit activity
    Python 19 MIT 12 0 0 Updated Jul 11, 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 1,703 LGPL-3.0 556 87 (2 issues need help) 14 Updated Jul 11, 2025
  • dpgen2 Public Forked from dptech-corp/dpgen2

    2nd generation of the Deep Potential GENerator

    deepmodeling/dpgen2’s past year of commit activity
    Python 40 LGPL-3.0 35 12 5 Updated Jul 11, 2025
  • DeePTB Public

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

    deepmodeling/DeePTB’s past year of commit activity
    Python 82 LGPL-3.0 21 18 5 Updated Jul 11, 2025
  • jax-fem Public

    Differentiable Finite Element Method with JAX

    deepmodeling/jax-fem’s past year of commit activity
    Python 431 GPL-3.0 75 31 3 Updated Jul 11, 2025
  • CrystalFormer Public

    Space Group Informed Transformer for Crystalline Materials Generation

    deepmodeling/CrystalFormer’s past year of commit activity
    Jupyter Notebook 105 Apache-2.0 16 1 3 Updated Jul 11, 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 11, 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++ 204 LGPL-3.0 180 128 1 Updated Jul 11, 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 9, 2025
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