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@NQCD

NQCD - Nonadiabatic Quantum Classical Dynamics

Julia packages for performing semi-classical and mixed quantum-classical molecular dynamics simulations.

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  1. NQCDynamics.jl NQCDynamics.jl Public

    Fast and flexible nonadiabatic molecular dynamics in Julia!

    Julia 57 5

  2. NQCModels.jl NQCModels.jl Public

    Interface for defining model systems for nonadiabatic dynamics

    Julia 7 1

  3. NQCRecipes NQCRecipes Public

    Advanced tutorials for NQCDynamics.jl and related packages in the NQCD Github org

    Jupyter Notebook 1 1

Repositories

Showing 10 of 21 repositories
  • NQCDynamics.jl Public

    Fast and flexible nonadiabatic molecular dynamics in Julia!

    NQCD/NQCDynamics.jl’s past year of commit activity
    Julia 57 MIT 5 22 (1 issue needs help) 9 Updated Nov 17, 2024
  • NQCModels.jl Public

    Interface for defining model systems for nonadiabatic dynamics

    NQCD/NQCModels.jl’s past year of commit activity
    Julia 7 MIT 1 5 6 Updated Nov 12, 2024
  • NQCBase.jl Public

    Base definitions of atoms, cell and unit conversions used in NQCModels.jl and NQCDynamics.jl.

    NQCD/NQCBase.jl’s past year of commit activity
    Julia 0 MIT 0 3 3 Updated Nov 12, 2024
  • NQCDistributions.jl Public
    NQCD/NQCDistributions.jl’s past year of commit activity
    Julia 0 MIT 0 3 1 Updated Nov 12, 2024
  • MACEModels.jl Public
    NQCD/MACEModels.jl’s past year of commit activity
    Julia 1 MIT 0 2 10 Updated Nov 6, 2024
  • FrictionProviders.jl Public

    Friction calculators for ML models

    NQCD/FrictionProviders.jl’s past year of commit activity
    Julia 1 MIT 0 2 2 Updated Oct 17, 2024
  • NQCRecipes Public

    Advanced tutorials for NQCDynamics.jl and related packages in the NQCD Github org

    NQCD/NQCRecipes’s past year of commit activity
    Jupyter Notebook 1 1 0 0 Updated Oct 17, 2024
  • NQCRegistry Public
    NQCD/NQCRegistry’s past year of commit activity
    1 0 0 0 Updated Oct 16, 2024
  • CubeLDFAModel.jl Public

    Model that calculates the LDFA friction from a cube file.

    NQCD/CubeLDFAModel.jl’s past year of commit activity
    Python 0 MIT 1 0 0 Updated Aug 14, 2024
  • NNInterfaces.jl Public

    Julia interface for neural network potentials defined in Fortran

    NQCD/NNInterfaces.jl’s past year of commit activity
    Julia 0 1 0 0 Updated Aug 14, 2024
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