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@NQCD NQCD - Nonadiabatic Quantum Classical Dynamics

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    21 repositories

    • NQCDynamics.jl

      Public
      Fast and flexible nonadiabatic molecular dynamics in Julia!
      monte-carlomolecular-dynamicsphysics-simulationquantum-classicalnonadiabaticsemi-classical
      Julia
      •
      MIT License
      •6•57•22•10•Updated Dec 20, 2024Dec 20, 2024

    • FrictionProviders.jl

      Public
      Friction calculators for ML models
      Julia
      •
      MIT License
      •0•1•2•2•Updated Dec 20, 2024Dec 20, 2024

    • NQCRegistry

      Public
      0•1•0•0•Updated Dec 20, 2024Dec 20, 2024

    • NQCModels.jl

      Public
      Interface for defining model systems for nonadiabatic dynamics
      Julia
      •
      MIT License
      •1•7•5•6•Updated Dec 17, 2024Dec 17, 2024

    • NQCBase.jl

      Public
      Base definitions of atoms, cell and unit conversions used in NQCModels.jl and NQCDynamics.jl.
      Julia
      •
      MIT License
      •0•0•3•4•Updated Nov 22, 2024Nov 22, 2024

    • NQCDistributions.jl

      Public
      Julia
      •
      MIT License
      •0•0•3•1•Updated Nov 12, 2024Nov 12, 2024

    • MACEModels.jl

      Public
      Julia
      •
      MIT License
      •0•1•2•10•Updated Nov 6, 2024Nov 6, 2024

    • NQCRecipes

      Public
      Advanced tutorials for NQCDynamics.jl and related packages in the NQCD Github org
      Jupyter Notebook
      •1•1•0•0•Updated Oct 17, 2024Oct 17, 2024

    • 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

    • NNInterfaces.jl

      Public
      Julia interface for neural network potentials defined in Fortran
      Julia
      •1•0•0•0•Updated Aug 14, 2024Aug 14, 2024

    • ClusterScripts.jl

      Public
      Julia
      •
      MIT License
      •0•1•2•1•Updated Jun 3, 2024Jun 3, 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 metal surfaces".
      Julia
      •1•2•0•0•Updated May 26, 2023May 26, 2023

    • RingPolymerArrays.jl

      Public
      Julia
      •
      MIT License
      •0•0•0•0•Updated May 18, 2023May 18, 2023

    • surfgen

      Public
      Generates analytical coupled PESs using quasi-diabatic Hamiltonians
      SourcePawn
      •
      GNU General Public License v3.0
      •4•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 dynamics at metal surfaces".
      Julia
      •1•0•0•0•Updated Jan 12, 2023Jan 12, 2023

    • FortranNOAu111.jl

      Public
      Fortran
      •
      MIT License
      •0•0•0•0•Updated Nov 22, 2022Nov 22, 2022

    • libsurfgen_jll.jl

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

    • 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 Feb 26, 2022Feb 26, 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