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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 575

  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++ 219 145

  3. Uni-Mol Uni-Mol Public

    Official Repository for the Uni-Mol Series Methods

    Python 959 152

  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 90 24

  6. APEX APEX Public

    APEX: Alloy Properties EXplorer using simulations

    Python 37 24

Repositories

Showing 10 of 64 repositories
  • .github Public
    deepmodeling/.github’s past year of commit activity
    0 4 0 1 Updated Oct 23, 2025
  • sciencepedia Public
    deepmodeling/sciencepedia’s past year of commit activity
    8 3 0 0 Updated Oct 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++ 219 LGPL-3.0 185 161 5 Updated Oct 22, 2025
  • unimol_tools Public

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

    deepmodeling/unimol_tools’s past year of commit activity
    Python 22 MIT 3 2 1 Updated Oct 22, 2025
  • dpdata Public

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

    deepmodeling/dpdata’s past year of commit activity
    Python 222 LGPL-3.0 152 27 (1 issue needs help) 22 Updated Oct 21, 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 8 0 1 Updated Oct 21, 2025
  • 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 52 LGPL-3.0 59 18 (2 issues need help) 2 Updated Oct 21, 2025
  • dpti Public

    A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

    deepmodeling/dpti’s past year of commit activity
    Python 30 LGPL-3.0 21 9 4 Updated Oct 20, 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 1,774 LGPL-3.0 575 81 (2 issues need help) 29 Updated Oct 21, 2025
  • reacnetgenerator Public

    an automatic reaction network generator for reactive molecular dynamics simulation

    deepmodeling/reacnetgenerator’s past year of commit activity
    Python 95 LGPL-3.0 42 7 (1 issue needs help) 12 Updated Oct 20, 2025
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