NQCRecipes
Welcome to NQCRecipes. This page serves as a collection of tutorials and examples for projects in our group using NQCDynamics.jl.
The examples here are more complex than in the NQCD documentation.
List of examples:
- Improving MD simulation throughput by GPU batch evaluation in MACEModels.jl
- Adaptive (active) ML construction of interatomic potentials for gas surface dynamics, external link
- Simulating laser-driven desorption with MDEF and the TTM
- Scattering of a mono-energetic particle from a surface
- Calculating potential energy surfaces, forces and non-adiabatic couplings with the Newns-Anderson Hamiltonian