Skip to content
Change the repository type filter

All

    Repositories list

    • .github

      Public
      3001Updated Nov 19, 2024Nov 19, 2024
    • A deep learning package for many-body potential energy representation and molecular dynamics
      C++
      GNU Lesser General Public License v3.0
      5131.5k7017Updated Nov 19, 2024Nov 19, 2024
    • An electronic structure package based on either plane wave basis or numerical atomic orbitals.
      C++
      GNU Lesser General Public License v3.0
      16417414815Updated Nov 19, 2024Nov 19, 2024
    • dpdata

      Public
      A Python package for manipulating atomistic data of software in computational science
      Python
      GNU Lesser General Public License v3.0
      1342022115Updated Nov 19, 2024Nov 19, 2024
    • an automatic reaction network generator for reactive molecular dynamics simulation
      Python
      GNU Lesser General Public License v3.0
      4067511Updated Nov 18, 2024Nov 18, 2024
    • generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish
      Python
      GNU Lesser General Public License v3.0
      5745173Updated Nov 18, 2024Nov 18, 2024
    • dpti

      Public
      A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
      Python
      GNU Lesser General Public License v3.0
      202282Updated Nov 18, 2024Nov 18, 2024
    • dpgui

      Public
      A web-based GUI for user inputs
      Vue
      GNU Lesser General Public License v3.0
      5707Updated Nov 18, 2024Nov 18, 2024
    • dpgen

      Public
      The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
      Python
      GNU Lesser General Public License v3.0
      1753083514Updated Nov 18, 2024Nov 18, 2024
    • Sphinx extension for DeepModeling projects
      CSS
      GNU Lesser General Public License v3.0
      7302Updated Nov 18, 2024Nov 18, 2024
    • dargs

      Public
      Argument processing for the deep modeling project.
      Python
      GNU Lesser General Public License v3.0
      3522Updated Nov 18, 2024Nov 18, 2024
    • dpgen2

      Public
      2nd generation of the Deep Potential GENerator
      Python
      GNU Lesser General Public License v3.0
      2933103Updated Nov 18, 2024Nov 18, 2024
    • DeePTB

      Public
      DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.
      Python
      GNU Lesser General Public License v3.0
      165595Updated Nov 18, 2024Nov 18, 2024
    • GNU Lesser General Public License v3.0
      81251Updated Nov 18, 2024Nov 18, 2024
    • APEX

      Public
      APEX: Alloy Properties EXplorer using simulations
      Python
      GNU Lesser General Public License v3.0
      182402Updated Nov 18, 2024Nov 18, 2024
    • blog

      Public
      DeepModeling Blog
      TeX
      GNU Lesser General Public License v3.0
      8104Updated Nov 17, 2024Nov 17, 2024
    • DeepModeling projects
      Creative Commons Attribution Share Alike 4.0 International
      2300Updated Nov 14, 2024Nov 14, 2024
    • Uni-Mol

      Public
      Official Repository for the Uni-Mol Series Methods
      Python
      MIT License
      126717741Updated Nov 11, 2024Nov 11, 2024
    • A deep learning empowered open-source platform for reacting flow simulations
      C++
      GNU General Public License v3.0
      70138202Updated Nov 11, 2024Nov 11, 2024
    • openlam

      Public
      Python
      GNU Lesser General Public License v2.1
      51510Updated Nov 9, 2024Nov 9, 2024
    • dflow

      Public
      Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows as the workflow engine.
      Python
      GNU Lesser General Public License v3.0
      4265141Updated Oct 31, 2024Oct 31, 2024
    • Workflow engine for Kubernetes
      Go
      Apache License 2.0
      3.2k000Updated Oct 31, 2024Oct 31, 2024
    • GPUMD

      Public
      Graphics Processing Units Molecular Dynamics
      Cuda
      GNU General Public License v3.0
      117300Updated Oct 30, 2024Oct 30, 2024
    • jax-fem

      Public
      Differentiable Finite Element Method with JAX
      Python
      GNU General Public License v3.0
      45290242Updated Oct 30, 2024Oct 30, 2024
    • docs

      Public
      The home page of DeepModeling documentation.
      Python
      GNU Lesser General Public License v3.0
      7301Updated Oct 28, 2024Oct 28, 2024
    • DMFF

      Public
      DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
      Python
      GNU Lesser General Public License v3.0
      43154104Updated Oct 19, 2024Oct 19, 2024
    • a package for developing machine learning-based chemically accurate energy and density functional models
      Python
      GNU Lesser General Public License v3.0
      3610271Updated Sep 28, 2024Sep 28, 2024
    • dftio

      Public
      dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning models.
      Jupyter Notebook
      MIT License
      4521Updated Sep 27, 2024Sep 27, 2024
    • community

      Public
      DeepModeling community content
      218302Updated Sep 26, 2024Sep 26, 2024
    • The official website of DeepModeling
      3203Updated Sep 17, 2024Sep 17, 2024