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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 1.6k 541

  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++ 193 140

  3. Uni-Mol Uni-Mol Public

    Official Repository for the Uni-Mol Series Methods

    Python 841 139

  4. GPUMD GPUMD Public

    Forked from brucefan1983/GPUMD

    Graphics Processing Units Molecular Dynamics

    Cuda 7

  5. DeePTB DeePTB Public

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

    Python 75 18

  6. APEX APEX Public

    APEX: Alloy Properties EXplorer using simulations

    Python 33 23

Repositories

Showing 10 of 58 repositories
  • 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 70 LGPL-3.0 46 14 1 Updated Apr 29, 2025
  • .github Public
    deepmodeling/.github’s past year of commit activity
    0 3 0 1 Updated Apr 28, 2025
  • dpdata Public

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

    deepmodeling/dpdata’s past year of commit activity
    Python 210 LGPL-3.0 139 21 (3 issues need help) 17 Updated Apr 29, 2025
  • deepks-kit Public

    a package for developing machine learning-based chemically accurate energy and density functional models

    deepmodeling/deepks-kit’s past year of commit activity
    Python 107 LGPL-3.0 40 11 1 Updated Apr 29, 2025
  • dpti Public

    A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

    deepmodeling/dpti’s past year of commit activity
    Python 26 LGPL-3.0 20 9 2 Updated Apr 28, 2025
  • dpgui Public

    A web-based GUI for user inputs

    deepmodeling/dpgui’s past year of commit activity
    Vue 8 LGPL-3.0 5 0 7 Updated Apr 29, 2025
  • reacnetgenerator Public

    an automatic reaction network generator for reactive molecular dynamics simulation

    deepmodeling/reacnetgenerator’s past year of commit activity
    Python 87 LGPL-3.0 41 7 (1 issue needs help) 12 Updated Apr 28, 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 1,630 LGPL-3.0 541 85 (2 issues need help) 12 Updated Apr 28, 2025
  • 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 335 LGPL-3.0 178 46 (1 issue needs help) 11 Updated Apr 29, 2025
  • deepmd-gnn Public

    DeePMD-kit plugin for various graph neural network models

    deepmodeling/deepmd-gnn’s past year of commit activity
    Python 41 LGPL-3.0 7 4 2 Updated Apr 28, 2025
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