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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 1.8k 581

  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++ 233 148

  3. Uni-Mol Uni-Mol Public

    Official Repository for the Uni-Mol Series Methods

    Python 1k 159

  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 94 25

  6. APEX APEX Public

    APEX: Alloy Properties EXplorer using simulations

    Python 41 28

Repositories

Showing 10 of 65 repositories
  • .github Public
    deepmodeling/.github’s past year of commit activity
    0 4 0 1 Updated Dec 24, 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 94 LGPL-3.0 25 18 5 Updated Dec 24, 2025
  • sciencepedia Public
    deepmodeling/sciencepedia’s past year of commit activity
    90 17 8 0 Updated Dec 24, 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 1,816 LGPL-3.0 581 86 (2 issues need help) 30 Updated Dec 23, 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++ 233 LGPL-3.0 190 184 3 Updated Dec 23, 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 371 LGPL-3.0 184 35 (1 issue needs help) 11 Updated Dec 23, 2025
  • dpdata Public

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

    deepmodeling/dpdata’s past year of commit activity
    Python 238 LGPL-3.0 152 27 (1 issue needs help) 23 Updated Dec 23, 2025
  • ABACUS-agent-tools Public

    MCP tools to connect LLMs and ABACUS jobs

    deepmodeling/ABACUS-agent-tools’s past year of commit activity
    Python 17 LGPL-3.0 9 0 0 Updated Dec 23, 2025
  • AIS-Square Public
    deepmodeling/AIS-Square’s past year of commit activity
    15 LGPL-3.0 8 5 2 Updated Dec 23, 2025
  • CrystalFormer-CSP Public
    deepmodeling/CrystalFormer-CSP’s past year of commit activity
    Jupyter Notebook 3 Apache-2.0 0 0 0 Updated Dec 23, 2025
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