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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 596

  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++ 248 152

  3. Uni-Mol Uni-Mol Public

    Official Repository for the Uni-Mol Series Methods

    Python 1.1k 165

  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 101 28

  6. APEX APEX Public

    APEX: Alloy Properties EXplorer using simulations

    Python 42 31

Repositories

Showing 10 of 67 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 1,884 LGPL-3.0 596 101 (2 issues need help) 30 Updated Mar 4, 2026
  • .github Public
    deepmodeling/.github’s past year of commit activity
    0 4 0 1 Updated Mar 4, 2026
  • Uni-Lab-OS Public

    A Platform for Laboratory Automation.

    deepmodeling/Uni-Lab-OS’s past year of commit activity
    Python 128 GPL-3.0 42 5 14 Updated Mar 4, 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++ 248 LGPL-3.0 194 189 1 Updated Mar 4, 2026
  • unimol_tools Public

    unimol_tools: a easy-use & auto-ml molecule property prediction tool

    deepmodeling/unimol_tools’s past year of commit activity
    Python 26 MIT 6 3 1 Updated Mar 4, 2026
  • LAMBench Public

    A benchmark for Large Atomistic Models

    deepmodeling/LAMBench’s past year of commit activity
    Python 15 MIT 8 1 1 Updated Mar 4, 2026
  • deepmd-gnn Public

    DeePMD-kit plugin for various graph neural network models

    deepmodeling/deepmd-gnn’s past year of commit activity
    Python 53 LGPL-3.0 8 6 6 Updated Mar 3, 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 2, 2026
  • dpdispatcher Public

    generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish

    deepmodeling/dpdispatcher’s past year of commit activity
    Python 57 LGPL-3.0 60 19 (2 issues need help) 3 Updated Mar 3, 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-3.0 157 28 (1 issue needs help) 24 Updated Mar 2, 2026
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