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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 55 4

  2. NQCModels.jl NQCModels.jl Public

    Interface for defining model systems for nonadiabatic dynamics

    Julia 7 1

Repositories

Showing 10 of 19 repositories
  • NQCDynamics.jl Public

    Fast and flexible nonadiabatic molecular dynamics in Julia!

    NQCD/NQCDynamics.jl’s past year of commit activity
    Julia 55 MIT 4 21 (1 issue needs help) 4 Updated Jul 10, 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 2 4 Updated Jun 14, 2024
  • ClusterScripts.jl Public
    NQCD/ClusterScripts.jl’s past year of commit activity
    Julia 1 MIT 0 2 1 Updated Jun 3, 2024
  • FrictionProviders.jl Public

    Friction calculators for ML models

    NQCD/FrictionProviders.jl’s past year of commit activity
    Julia 1 MIT 0 1 2 Updated May 23, 2024
  • NQCRegistry Public
    NQCD/NQCRegistry’s past year of commit activity
    1 0 0 0 Updated May 15, 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 2 1 Updated May 3, 2024
  • NQCDistributions.jl Public
    NQCD/NQCDistributions.jl’s past year of commit activity
    Julia 0 MIT 0 3 0 Updated Apr 22, 2024
  • CSVModels.jl Public

    Fit a spline through a table of potential values and positions (Currently only 1D)

    NQCD/CSVModels.jl’s past year of commit activity
    Julia 0 MIT 0 0 4 Updated May 27, 2023
  • SurfaceScatteringMQC Public

    Scripts and data supporting the research presented in "Assessing mixed quantum-classical molecular dynamics methods for nonadiabatic scattering of molecules on metal surfaces".

    NQCD/SurfaceScatteringMQC’s past year of commit activity
    Julia 1 0 0 0 Updated May 26, 2023
  • RingPolymerArrays.jl Public
    NQCD/RingPolymerArrays.jl’s past year of commit activity
    Julia 0 MIT 0 0 0 Updated May 18, 2023
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