index.qmd

---
title: "NQCRecipes"
---

Welcome to NQCRecipes. This page serves as a collection of tutorials and examples for projects in our group using [NQCDynamics.jl](https://github.com/NQCD/NQCDynamics.jl). 

The examples here are more complex than in the [NQCD documentation](https://nqcd.github.io/NQCDynamics.jl/stable/). 

# List of examples:
1. [Improving MD simulation throughput by GPU batch evaluation in MACEModels.jl](tutorials/julia-python-hpc-scaling.qmd)
2. [Adaptive (active) ML construction of interatomic potentials for gas surface dynamics, external link](https://wgst.github.io/ml-gas-surface/)
2. [Simulating laser-driven desorption with MDEF and the TTM](tutorials/mdef-ttm-tutorial.qmd)
3. [Scattering of a mono-energetic particle from a surface](tutorials/Tutorial_MQCD_methods.ipynb)
4. [Calculating potential energy surfaces, forces and non-adiabatic couplings with the Newns-Anderson Hamiltonian](tutorials/Newns-Anderson-tutorial.qmd)