VaspMD
A collection of tips, scripts, tools and files to improve your workflow, 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.
Install / Use
/learn @gabkrenzer/VaspMDREADME
vaspMD
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.
Workflows
You can find workflows to:
- Benchmark an MLFF.
- Calculate the heat capacity from MD simulations.
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