Machine-learned force fields

Machine-learned force fields used in combination with ab-initio molecular dynamics (MD) allow capturing the underlying physics from first principles and still reach long simulation times relatively cheaply. This tutorial will explain error analysis and hyperparameter optimization of machine-learned force fields (MLFF). In this tutorial, you will learn how to examine errors when training an MLFF and how to optimize the hyperparameter.

Further resources

Also check out the machine-learned force fields on the VASP Wiki for a detailed documentation of the machine-learned force fields implemented in VASP.