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    • DeePTB

      Public
      DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.
      Python
      GNU Lesser General Public License v3.0
      165892Updated Dec 23, 2024Dec 23, 2024
    • .github

      Public
      3001Updated Dec 23, 2024Dec 23, 2024
    • blog

      Public
      DeepModeling Blog
      TeX
      GNU Lesser General Public License v3.0
      8100Updated Dec 23, 2024Dec 23, 2024
    • Uni-Mol

      Public
      Official Repository for the Uni-Mol Series Methods
      Python
      MIT License
      132746790Updated Dec 23, 2024Dec 23, 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
      176316429Updated Dec 23, 2024Dec 23, 2024
    • An electronic structure package based on either plane wave basis or numerical atomic orbitals.
      C++
      GNU Lesser General Public License v3.0
      1671781315Updated Dec 22, 2024Dec 22, 2024
    • A deep learning package for many-body potential energy representation and molecular dynamics
      C++
      GNU Lesser General Public License v3.0
      5201.5k7716Updated Dec 22, 2024Dec 22, 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
      4610Updated Dec 21, 2024Dec 21, 2024
    • DeePDih

      Public
      Deep Potential driven molecular dihedral scan toolkit
      Python
      MIT License
      3500Updated Dec 21, 2024Dec 21, 2024
    • DeepModeling projects
      Creative Commons Attribution Share Alike 4.0 International
      2300Updated Dec 19, 2024Dec 19, 2024
    • dpgui

      Public
      A web-based GUI for user inputs
      Vue
      GNU Lesser General Public License v3.0
      5708Updated Dec 17, 2024Dec 17, 2024
    • an automatic reaction network generator for reactive molecular dynamics simulation
      Python
      GNU Lesser General Public License v3.0
      4070610Updated Dec 16, 2024Dec 16, 2024
    • dpti

      Public
      A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
      Python
      GNU Lesser General Public License v3.0
      202281Updated Dec 16, 2024Dec 16, 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
      5746182Updated Dec 16, 2024Dec 16, 2024
    • dargs

      Public
      Argument processing for the deep modeling project.
      Python
      GNU Lesser General Public License v3.0
      3521Updated Dec 16, 2024Dec 16, 2024
    • dpdata

      Public
      A Python package for manipulating atomistic data of software in computational science
      Python
      GNU Lesser General Public License v3.0
      1352032016Updated Dec 16, 2024Dec 16, 2024
    • Sphinx extension for DeepModeling projects
      CSS
      GNU Lesser General Public License v3.0
      7302Updated Dec 16, 2024Dec 16, 2024
    • GNU Lesser General Public License v3.0
      81251Updated Dec 15, 2024Dec 15, 2024
    • jax-fem

      Public
      Differentiable Finite Element Method with JAX
      Python
      GNU General Public License v3.0
      47315252Updated Dec 13, 2024Dec 13, 2024
    • args

      Public
      DeepModeling dargs arguments generation
      Python
      GNU Lesser General Public License v3.0
      2200Updated Dec 12, 2024Dec 12, 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
      4266141Updated Dec 6, 2024Dec 6, 2024
    • A deep learning empowered open-source platform for reacting flow simulations
      C++
      GNU General Public License v3.0
      70142201Updated Dec 6, 2024Dec 6, 2024
    • dpgen2

      Public
      2nd generation of the Deep Potential GENerator
      Python
      GNU Lesser General Public License v3.0
      2933112Updated Dec 3, 2024Dec 3, 2024
    • GPUMD

      Public
      Graphics Processing Units Molecular Dynamics
      Cuda
      GNU General Public License v3.0
      123400Updated Dec 1, 2024Dec 1, 2024
    • APEX

      Public
      APEX: Alloy Properties EXplorer using simulations
      Python
      GNU Lesser General Public License v3.0
      202512Updated Nov 18, 2024Nov 18, 2024
    • openlam

      Public
      Python
      GNU Lesser General Public License v2.1
      51510Updated Nov 9, 2024Nov 9, 2024
    • Workflow engine for Kubernetes
      Go
      Apache License 2.0
      3.2k000Updated Oct 31, 2024Oct 31, 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
      45160114Updated 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
      36103102Updated Sep 28, 2024Sep 28, 2024