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@deepmodeling

DeepModeling

Define the future of scientific computing together
README.md

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  1. deepmd-kit Public

    A deep learning package for many-body potential energy representation and molecular dynamics

    Python 1.6k 534

  2. abacus-develop Public

    Forked from abacusmodeling/abacus-develop

    An electronic structure package based on either plane wave basis or numerical atomic orbitals.

    C++ 188 140

  3. Uni-Mol Public

    Official Repository for the Uni-Mol Series Methods

    Python 815 136

  4. GPUMD Public

    Forked from brucefan1983/GPUMD

    Graphics Processing Units Molecular Dynamics

    Cuda 5

  5. DeePTB Public

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

    Python 68 17

  6. APEX Public

    APEX: Alloy Properties EXplorer using simulations

    Python 29 23

Repositories

Showing 10 of 57 repositories
  • .github Public
    0 3 0 1 Updated Mar 25, 2025
  • deepmd-kit Public

    A deep learning package for many-body potential energy representation and molecular dynamics

    Python 1,606 LGPL-3.0 534 81 (2 issues need help) 13 Updated Mar 25, 2025
  • abacus-develop Public Forked from abacusmodeling/abacus-develop

    An electronic structure package based on either plane wave basis or numerical atomic orbitals.

    C++ 188 LGPL-3.0 172 96 3 Updated Mar 25, 2025
  • dpgen Public

    The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field

    Python 329 LGPL-3.0 176 44 (1 issue needs help) 10 Updated Mar 25, 2025
  • dpdata Public

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

    Python 207 LGPL-3.0 138 20 (3 issues need help) 15 Updated Mar 25, 2025
  • dpti Public

    A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

    Python 24 LGPL-3.0 20 9 2 Updated Mar 24, 2025
  • deepmodeling_sphinx Public

    Sphinx extension for DeepModeling projects

    CSS 3 LGPL-3.0 7 0 3 Updated Mar 24, 2025
  • reacnetgenerator Public

    an automatic reaction network generator for reactive molecular dynamics simulation

    Python 83 LGPL-3.0 41 7 (1 issue needs help) 11 Updated Mar 24, 2025
  • dpgui Public

    A web-based GUI for user inputs

    Vue 7 LGPL-3.0 5 0 7 Updated Mar 24, 2025
  • deepmd-gnn Public

    DeePMD-kit plugin for various graph neural network models

    Python 32 LGPL-3.0 6 3 2 Updated Mar 24, 2025
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