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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 1.9k 599

  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++ 253 164

  3. Uni-Mol Uni-Mol Public

    Official Repository for the Uni-Mol Series Methods

    Python 1.1k 167

  4. GPUMD GPUMD Public

    Forked from brucefan1983/GPUMD

    Graphics Processing Units Molecular Dynamics

    Cuda 11

  5. DeePTB DeePTB Public

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

    Python 102 29

  6. APEX APEX Public

    APEX: Alloy Properties EXplorer using simulations

    Python 42 33

Repositories

Showing 10 of 67 repositories
  • .github Public
    deepmodeling/.github’s past year of commit activity
    0 4 0 1 Updated Mar 19, 2026
  • Uni-Lab-OS Public

    A Platform for Laboratory Automation.

    deepmodeling/Uni-Lab-OS’s past year of commit activity
    Python 132 GPL-3.0 50 7 21 Updated Mar 19, 2026
  • 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 1,895 LGPL-3.0 599 98 (2 issues need help) 36 Updated Mar 19, 2026
  • DeePTB Public

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

    deepmodeling/DeePTB’s past year of commit activity
    Python 102 LGPL-3.0 29 19 7 Updated Mar 19, 2026
  • AIS-Square Public
    deepmodeling/AIS-Square’s past year of commit activity
    15 LGPL-3.0 8 5 2 Updated Mar 19, 2026
  • 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++ 253 LGPL-3.0 209 191 5 Updated Mar 19, 2026
  • dpdata Public

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

    deepmodeling/dpdata’s past year of commit activity
    Python 245 LGPL-3.0 158 29 (1 issue needs help) 27 Updated Mar 18, 2026
  • CrystalFormer Public

    A Foundation Model for Crystal Structure Generation and Prediction

    deepmodeling/CrystalFormer’s past year of commit activity
    Jupyter Notebook 136 Apache-2.0 20 1 3 Updated Mar 17, 2026
  • dpti Public

    A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

    deepmodeling/dpti’s past year of commit activity
    Python 32 LGPL-3.0 23 9 7 Updated Mar 16, 2026
  • LAMBench Public

    A benchmark for Large Atomistic Models

    deepmodeling/LAMBench’s past year of commit activity
    Python 16 MIT 8 1 1 Updated Mar 16, 2026
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