Skip to content
@deepmodeling

DeepModeling

Define the future of scientific computing together
README.md

Pinned Loading

  1. deepmd-kit deepmd-kit Public

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

    Python 1.8k 579

  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++ 228 145

  3. Uni-Mol Uni-Mol Public

    Official Repository for the Uni-Mol Series Methods

    Python 995 156

  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 91 24

  6. APEX APEX Public

    APEX: Alloy Properties EXplorer using simulations

    Python 40 26

Repositories

Showing 10 of 64 repositories
  • 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++ 228 LGPL-3.0 186 183 1 Updated Dec 3, 2025
  • .github Public
    deepmodeling/.github’s past year of commit activity
    0 4 0 1 Updated Dec 3, 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 1,805 LGPL-3.0 579 85 (2 issues need help) 30 Updated Dec 3, 2025
  • AIS-Square Public
    deepmodeling/AIS-Square’s past year of commit activity
    15 LGPL-3.0 8 5 2 Updated Dec 3, 2025
  • sciencepedia Public
    deepmodeling/sciencepedia’s past year of commit activity
    87 14 11 0 Updated Dec 3, 2025
  • DMFF Public

    DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.

    deepmodeling/DMFF’s past year of commit activity
    Python 181 LGPL-3.0 47 8 5 Updated Dec 2, 2025
  • dpdata Public

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

    deepmodeling/dpdata’s past year of commit activity
    Python 236 LGPL-3.0 152 27 (1 issue needs help) 23 Updated Dec 2, 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 371 LGPL-3.0 183 33 (1 issue needs help) 11 Updated Dec 2, 2025
  • dpgen2 Public Forked from dptech-corp/dpgen2

    2nd generation of the Deep Potential GENerator

    deepmodeling/dpgen2’s past year of commit activity
    Python 40 LGPL-3.0 37 17 7 Updated Dec 2, 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 22 9 5 Updated Dec 1, 2025
View all repositories