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gabkrenzer/vaspMD

GitHub Jupyter Notebook

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 ... Read more

★ 28 Forks 5 gabkrenzer Updated 11 May 2026

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