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@NQCD NQCD - Nonadiabatic Quantum Classical Dynamics

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    26 repositories

    • NQCModels.jl

      Public
      Interface for defining model systems for nonadiabatic dynamics
      Julia
      •
      MIT License
      •2•6•4•3•Updated May 1, 2026May 1, 2026

    • MACEModels.jl

      Public
      Julia
      •
      MIT License
      •0•2•2•10•Updated Apr 30, 2026Apr 30, 2026

    • HonGeAnalysis

      Public
      Julia scripts run and visualise the H atom scattering from Germanium(111) surface simulation via an 1-D analytical non-adiabatic effects embedded model. Reprodu…
      julia-languagemolecular-dynamics-simulationanderson-impurity-model
      julia-languagemolecular-dynamics-simulationanderson-impurity-modelehrenfest-dynamicsnonadiabatic-dynamicsindependent-electron-surface-hoppingsmakie-plotting
      Julia
      •0•2•0•0•Updated Apr 29, 2026Apr 29, 2026

    • FrictionProviders.jl

      Public
      Friction calculators for ML models
      Julia
      •
      MIT License
      •0•1•0•0•Updated Apr 29, 2026Apr 29, 2026

    • NQCPlots.jl

      Public
      Julia
      •
      MIT License
      •0•0•0•4•Updated Apr 27, 2026Apr 27, 2026

    • NQCDynamics.jl

      Public
      Fast and flexible nonadiabatic molecular dynamics in Julia!
      monte-carlomolecular-dynamicsphysics-simulation
      monte-carlomolecular-dynamicsphysics-simulationquantum-classicalnonadiabaticsemi-classical
      Julia
      •
      MIT License
      •7•67•25•23•Updated Apr 27, 2026Apr 27, 2026

    • NQCBase.jl

      Public
      Base definitions of atoms, cell and unit conversions used in NQCModels.jl and NQCDynamics.jl.
      Julia
      •
      MIT License
      •2•0•2•3•Updated Apr 24, 2026Apr 24, 2026

    • NQCCalculators.jl

      Public
      functions and data structures to extract physical observables from NQCModels and cache system variables for NQCDynamics
      Julia
      •
      MIT License
      •0•0•1•2•Updated Apr 21, 2026Apr 21, 2026

    • NQCDInterfASE.jl

      Public
      Julia
      •
      MIT License
      •0•1•1•2•Updated Apr 20, 2026Apr 20, 2026

    • ClusterScripts.jl

      Public
      Julia
      •
      MIT License
      •0•1•2•1•Updated Apr 14, 2026Apr 14, 2026

    • NQCDistributions.jl

      Public
      Julia
      •
      MIT License
      •0•0•3•1•Updated Mar 16, 2026Mar 16, 2026

    • NQCRecipes

      Public
      Advanced tutorials for NQCDynamics.jl and related packages in the NQCD Github org
      Jupyter Notebook
      •1•1•1•0•Updated Feb 13, 2026Feb 13, 2026

    • FortranNOAu111.jl

      Public
      Fortran
      •
      MIT License
      •0•0•0•0•Updated Nov 19, 2025Nov 19, 2025

    • NOAu111.jl

      Public
      Analytic NO on Au(111) diabatic model Hamiltonian. See J. Chem. Phys. 130, 174716 (2009).
      Julia
      •
      MIT License
      •0•0•1•0•Updated Nov 19, 2025Nov 19, 2025

    • NQCRegistry

      Public
      0•1•1•0•Updated Jul 15, 2025Jul 15, 2025

    • NNInterfaces.jl

      Public
      Julia interface for neural network potentials defined in Fortran
      Julia
      •1•0•0•0•Updated Jul 14, 2025Jul 14, 2025

    • RingPolymerArrays.jl

      Public
      Julia
      •
      MIT License
      •0•0•1•1•Updated Jul 14, 2025Jul 14, 2025

    • performance-tracking

      Public
      Julia
      •0•0•0•0•Updated May 14, 2025May 14, 2025

    • CubeLDFAModel.jl

      Public
      Model that calculates the LDFA friction from a cube file.
      Python
      •
      MIT License
      •1•0•0•0•Updated Aug 14, 2024Aug 14, 2024

    • CSVModels.jl

      Public
      Fit a spline through a table of potential values and positions (Currently only 1D)
      Julia
      •
      MIT License
      •0•0•0•4•Updated May 27, 2023May 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 …
      Julia
      •1•2•0•0•Updated May 26, 2023May 26, 2023

    • surfgen

      Public
      Generates analytical coupled PESs using quasi-diabatic Hamiltonians
      SourcePawn
      •
      GNU General Public License v3.0
      •6•0•0•0•Updated May 8, 2023May 8, 2023

    • AnalyzingIESH

      Public
      Scripts and data supporting the research presented in "Efficient implementation and performance analysis of the Independent Electron Surface Hopping method for …
      Julia
      •1•0•0•0•Updated Jan 12, 2023Jan 12, 2023

    • libsurfgen_jll.jl

      Public
      Julia
      •
      Other
      •0•0•0•0•Updated Aug 4, 2022Aug 4, 2022

    • NQCDLogo

      Public
      Source code for generating logo
      Julia
      •0•0•0•0•Updated Feb 1, 2022Feb 1, 2022

    • H2AgModel_jll.jl

      Public
      Julia
      •
      Other
      •0•0•0•0•Updated Jan 10, 2022Jan 10, 2022
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