A collection of tips, scripts, tools and files to improve your workflow, post-process data, or simply help you start with ab initio Molecular Dynamics (AIMD) and Machine Learning Force Field Moelcular Dynamics (MLFF-MD) calculations using VASP, and post-processing tools. Scripts and files are designed to be easily modified to suit your own objectives.
You can find workflows to:
- Benchmark an MLFF.
- Calculate the heat capacity from MD simulations.