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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 1.7k 566

  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++ 209 146

  3. Uni-Mol Uni-Mol Public

    Official Repository for the Uni-Mol Series Methods

    Python 920 147

  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 83 22

  6. APEX APEX Public

    APEX: Alloy Properties EXplorer using simulations

    Python 37 24

Repositories

Showing 10 of 63 repositories
  • .github Public
    deepmodeling/.github’s past year of commit activity
    0 4 0 1 Updated Aug 6, 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 176 LGPL-3.0 46 10 5 Updated Aug 6, 2025
  • DeePDih Public

    Deep Potential driven molecular dihedral scan toolkit

    deepmodeling/DeePDih’s past year of commit activity
    Python 6 MIT 3 0 0 Updated Aug 5, 2025
  • jax-fem Public

    Differentiable Finite Element Method with JAX

    deepmodeling/jax-fem’s past year of commit activity
    Python 458 GPL-3.0 78 32 3 Updated Aug 5, 2025
  • AI4S-agent-tools Public

    Collecting a variety of Agent-Ready tool modules

    deepmodeling/AI4S-agent-tools’s past year of commit activity
    Python 29 MIT 22 0 0 Updated Aug 5, 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 1,725 LGPL-3.0 565 87 (2 issues need help) 20 Updated Aug 5, 2025
  • LAMBench Public

    A benchmark for Large Atomic Models

    deepmodeling/LAMBench’s past year of commit activity
    Python 6 MIT 7 1 0 Updated Aug 5, 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 353 LGPL-3.0 184 48 (1 issue needs help) 10 Updated Aug 5, 2025
  • dpdata Public

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

    deepmodeling/dpdata’s past year of commit activity
    Python 215 LGPL-3.0 149 24 (3 issues need help) 14 Updated Aug 5, 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 36 12 4 Updated Aug 5, 2025
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