Friction calculators for ML models

Interface for defining model systems for nonadiabatic dynamics

Fast and flexible nonadiabatic molecular dynamics in Julia!

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

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

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