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@NQCD

NQCD - Nonadiabatic Quantum Classical Dynamics

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

Pinned

  1. NQCDynamics.jl NQCDynamics.jl Public

    Fast and flexible nonadiabatic molecular dynamics in Julia!

    Julia 57 4

  2. NQCModels.jl NQCModels.jl Public

    Interface for defining model systems for nonadiabatic dynamics

    Julia 7 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 4 23 (1 issue needs help) 7 Updated Aug 28, 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 Aug 23, 2024
  • MACEModels.jl Public
    NQCD/MACEModels.jl’s past year of commit activity
    Julia 1 MIT 0 0 9 Updated Aug 22, 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 3 5 Updated Aug 21, 2024
  • NQCRegistry Public
    NQCD/NQCRegistry’s past year of commit activity
    1 0 0 0 Updated Aug 16, 2024
  • NQCDistributions.jl Public
    NQCD/NQCDistributions.jl’s past year of commit activity
    Julia 0 MIT 0 3 0 Updated Aug 14, 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 1 1 Updated Aug 14, 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 0 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 0 0 0 Updated Aug 14, 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 0 0 0 Updated Aug 14, 2024
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