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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 586

  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++ 241 150

  3. Uni-Mol Uni-Mol Public

    Official Repository for the Uni-Mol Series Methods

    Python 1k 160

  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 99 27

  6. APEX APEX Public

    APEX: Alloy Properties EXplorer using simulations

    Python 42 29

Repositories

Showing 10 of 67 repositories
  • .github Public
    deepmodeling/.github’s past year of commit activity
    0 4 0 1 Updated Jan 21, 2026
  • dflow Public Forked from dptech-corp/dflow

    Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows as the workflow engine.

    deepmodeling/dflow’s past year of commit activity
    Python 79 LGPL-3.0 47 13 1 Updated Jan 21, 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++ 241 LGPL-3.0 192 189 6 Updated Jan 21, 2026
  • dpnegf Public

    A NEGF Python package compatible to DeePTB method for efficient quantum transport simulations

    deepmodeling/dpnegf’s past year of commit activity
    Python 1 LGPL-3.0 2 1 1 Updated Jan 21, 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 1,855 LGPL-3.0 586 88 (2 issues need help) 35 Updated Jan 20, 2026
  • dpgen Public

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

    deepmodeling/dpgen’s past year of commit activity
    Python 375 LGPL-3.0 184 35 (1 issue needs help) 11 Updated Jan 20, 2026
  • dpdata Public

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

    deepmodeling/dpdata’s past year of commit activity
    Python 242 LGPL-3.0 153 27 (1 issue needs help) 24 Updated Jan 20, 2026
  • 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 23 9 6 Updated Jan 19, 2026
  • dpgui Public

    A web-based GUI for user inputs

    deepmodeling/dpgui’s past year of commit activity
    Vue 8 LGPL-3.0 5 0 10 Updated Jan 19, 2026
  • 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 43 7 (1 issue needs help) 14 Updated Jan 20, 2026
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