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    56 repositories

    • .github

      Public
      github-config
      3•0•0•1•Updated Jan 26, 2025Jan 26, 2025

    • abacus-develop

      Public
      An electronic structure package based on either plane wave basis or numerical atomic orbitals.
      dftdensity-functional-theoryab-initioelectronic-structure
      C++
      •
      GNU Lesser General Public License v3.0
      •167•182•113•6•Updated Jan 26, 2025Jan 26, 2025

    • reacnetgenerator

      Public
      an automatic reaction network generator for reactive molecular dynamics simulation
      pythonreactionhmmreactivenetworkmd
      Python
      •
      GNU Lesser General Public License v3.0
      •40•77•6•9•Updated Jan 26, 2025Jan 26, 2025

    • deepmd-kit

      Public
      A deep learning package for many-body potential energy representation and molecular dynamics
      nodejspythoncdeep-learningcpptensorflowcudamolecular-dynamicspytorchcomputational-chemistry
      C++
      •
      GNU Lesser General Public License v3.0
      •526•1.6k•82•12•Updated Jan 24, 2025Jan 24, 2025

    • deepmodeling-projects

      Public
      DeepModeling projects
      awesome-list
      Creative Commons Attribution Share Alike 4.0 International
      •2•3•0•1•Updated Jan 24, 2025Jan 24, 2025

    • dpdata

      Public
      A Python package for manipulating atomistic data of software in computational science
      pythonatomic-data
      Python
      •
      GNU Lesser General Public License v3.0
      •137•205•21•14•Updated Jan 24, 2025Jan 24, 2025

    • AIS-Square

      Public
      GNU Lesser General Public License v3.0
      •8•13•5•1•Updated Jan 24, 2025Jan 24, 2025

    • blog

      Public
      DeepModeling Blog
      blogmarkdown
      TeX
      •
      GNU Lesser General Public License v3.0
      •8•1•0•1•Updated Jan 22, 2025Jan 22, 2025

    • Uni-Mol

      Public
      Official Repository for the Uni-Mol Series Methods
      molecular-modelingpre-trained-modelpretrainingdeep-learning
      Python
      •
      MIT License
      •131•773•84•0•Updated Jan 21, 2025Jan 21, 2025

    • dpgen

      Public
      The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
      pythonactive-learningconcurrent-learning
      Python
      •
      GNU Lesser General Public License v3.0
      •175•322•42•9•Updated Jan 21, 2025Jan 21, 2025

    • dpti

      Public
      A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
      workflowmolecular-dynamicsfree-energyatomistic-simulationsthermodynamic-integration
      Python
      •
      GNU Lesser General Public License v3.0
      •20•22•9•1•Updated Jan 20, 2025Jan 20, 2025

    • dpdispatcher

      Public
      generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish
      job-schedulerslurmlsfpbspythonhpc
      Python
      •
      GNU Lesser General Public License v3.0
      •55•48•18•2•Updated Jan 20, 2025Jan 20, 2025

    • dargs

      Public
      Argument processing for the deep modeling project.
      python
      Python
      •
      GNU Lesser General Public License v3.0
      •3•5•2•1•Updated Jan 20, 2025Jan 20, 2025

    • dpgui

      Public
      A web-based GUI for user inputs
      vuejswebapp
      Vue
      •
      GNU Lesser General Public License v3.0
      •5•7•0•7•Updated Jan 20, 2025Jan 20, 2025

    • deepmodeling_sphinx

      Public
      Sphinx extension for DeepModeling projects
      pythonsphinx
      CSS
      •
      GNU Lesser General Public License v3.0
      •7•3•0•3•Updated Jan 20, 2025Jan 20, 2025

    • deepmd-gnn

      Public
      DeePMD-kit plugin for various graph neural network models
      pythonpytorchmacedeepmdnequipdeepmd-kit
      Python
      •
      GNU Lesser General Public License v3.0
      •6•29•3•2•Updated Jan 20, 2025Jan 20, 2025

    • dpgen2

      Public
      2nd generation of the Deep Potential GENerator
      pythonconcurrent-learning
      Python
      •
      GNU Lesser General Public License v3.0
      •30•33•11•3•Updated Jan 20, 2025Jan 20, 2025

    • deepflame-dev

      Public
      A deep learning empowered open-source platform for reacting flow simulations
      C++
      •
      GNU General Public License v3.0
      •72•147•20•1•Updated Jan 18, 2025Jan 18, 2025

    • 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
      •42•66•14•1•Updated Jan 15, 2025Jan 15, 2025

    • GPUMD

      Public
      Graphics Processing Units Molecular Dynamics
      Cuda
      •
      GNU General Public License v3.0
      •127•4•0•0•Updated Jan 12, 2025Jan 12, 2025

    • APEX

      Public
      APEX: Alloy Properties EXplorer using simulations
      Python
      •
      GNU Lesser General Public License v3.0
      •21•26•1•1•Updated Jan 10, 2025Jan 10, 2025

    • DeePTB

      Public
      DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.
      machine-learningdfttight-bindinghamiltonianslater-koster
      Python
      •
      GNU Lesser General Public License v3.0
      •16•59•9•2•Updated Jan 1, 2025Jan 1, 2025

    • args

      Public
      DeepModeling dargs arguments generation
      npm-package
      Python
      •
      GNU Lesser General Public License v3.0
      •2•2•0•0•Updated Dec 30, 2024Dec 30, 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
      •4•6•1•0•Updated Dec 21, 2024Dec 21, 2024

    • DeePDih

      Public
      Deep Potential driven molecular dihedral scan toolkit
      Python
      •
      MIT License
      •3•5•0•0•Updated Dec 21, 2024Dec 21, 2024

    • jax-fem

      Public
      Differentiable Finite Element Method with JAX
      topology-optimizationfinite-element-methodsjaxdifferentiable-programming
      Python
      •
      GNU General Public License v3.0
      •50•334•27•2•Updated Dec 13, 2024Dec 13, 2024

    • openlam

      Public
      Python
      •
      GNU Lesser General Public License v2.1
      •5•15•1•0•Updated Nov 9, 2024Nov 9, 2024

    • argo-workflows

      Public
      Workflow engine for Kubernetes
      Go
      •
      Apache License 2.0
      •3.2k•0•0•0•Updated Oct 31, 2024Oct 31, 2024

    • docs

      Public
      The home page of DeepModeling documentation.
      docs
      Python
      •
      GNU Lesser General Public License v3.0
      •7•3•0•1•Updated 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
      •46•166•11•5•Updated Oct 19, 2024Oct 19, 2024