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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 Public

    Fast and flexible nonadiabatic molecular dynamics in Julia!

    Julia 63 7

  2. NQCModels.jl Public

    Interface for defining model systems for nonadiabatic dynamics

    Julia 6 1

  3. NQCRecipes Public

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

    Jupyter Notebook 1 1

Repositories

Showing 10 of 22 repositories
  • NQCDynamics.jl Public

    Fast and flexible nonadiabatic molecular dynamics in Julia!

    Julia 63 MIT 7 28 (1 issue needs help) 6 Updated May 15, 2025
  • performance-tracking Public
    Julia 0 0 0 0 Updated May 14, 2025
  • NQCModels.jl Public

    Interface for defining model systems for nonadiabatic dynamics

    Julia 6 MIT 1 7 6 Updated May 13, 2025
  • NQCDistributions.jl Public
    Julia 0 MIT 0 3 0 Updated May 9, 2025
  • FrictionProviders.jl Public

    Friction calculators for ML models

    Julia 1 MIT 0 2 1 Updated May 7, 2025
  • MACEModels.jl Public
    Julia 1 MIT 0 2 9 Updated May 7, 2025
  • NQCRegistry Public
    1 0 1 0 Updated Apr 29, 2025
  • Sherlock.jl Public
    Julia 1 MIT 0 2 1 Updated Apr 15, 2025
  • NQCBase.jl Public

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

    Julia 0 MIT 0 4 3 Updated Mar 7, 2025
  • NQCRecipes Public

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

    Jupyter Notebook 1 1 0 0 Updated Oct 17, 2024
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