lammps/examples/PACKAGES/pod/Ta/README.md

POD example for Ta

We will fit a potential to the Ta training data in the XYZ directory, which houses .xyz files of the training data taken from the FitSNAP repo

Fit POD with

lmp -in in.fitpod

This creates Ta_coefficients.pod for the linear model, which we can use to run MD with

lmp -in in.pod