The "Au_training" directory contains the input yaml script and the complete data set collected using on-the-fly training simulations described in the main text. This directory also contains the final coefficient file for use in MD, and the scripts used to rescale the energy noise as also described in the methods of the main text.

The "Au_MD_simulations" directory contains the LAMMPS input and output files of the molecular dynamics simulations described in the main text.