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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 567

  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++ 210 146

  3. Uni-Mol Uni-Mol Public

    Official Repository for the Uni-Mol Series Methods

    Python 925 148

  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 84 22

  6. APEX APEX Public

    APEX: Alloy Properties EXplorer using simulations

    Python 37 24

Repositories

Showing 10 of 63 repositories
  • 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 1,728 LGPL-3.0 567 88 (2 issues need help) 21 Updated Aug 18, 2025
  • .github Public
    deepmodeling/.github’s past year of commit activity
    0 4 0 1 Updated Aug 18, 2025
  • workflows Public

    reusing workflows and images for GitHub Actions

    deepmodeling/workflows’s past year of commit activity
    4 4 0 1 Updated Aug 18, 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 178 LGPL-3.0 46 9 5 Updated Aug 18, 2025
  • dpti Public

    A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

    deepmodeling/dpti’s past year of commit activity
    Python 29 LGPL-3.0 20 9 3 Updated Aug 18, 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++ 210 LGPL-3.0 183 148 7 Updated Aug 18, 2025
  • dargs Public

    Argument processing for the deep modeling project.

    deepmodeling/dargs’s past year of commit activity
    Python 6 LGPL-3.0 3 2 2 Updated Aug 18, 2025
  • AI4S-agent-tools Public

    Collecting a variety of Agent-Ready tool modules

    deepmodeling/AI4S-agent-tools’s past year of commit activity
    Python 29 MIT 25 0 0 Updated Aug 16, 2025
  • LAMBench Public

    A benchmark for Large Atomic Models

    deepmodeling/LAMBench’s past year of commit activity
    Python 6 MIT 7 1 0 Updated Aug 15, 2025
  • AIS-Square Public
    deepmodeling/AIS-Square’s past year of commit activity
    13 LGPL-3.0 8 5 1 Updated Aug 15, 2025
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