This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

• training.zip: Input and output files of the four on-the-fly training simulations described in the main text.
• md.zip: LAMMPS input and output files of the molecular dynamics simulations described in the main text and the custom LAMMPS potential file used to generate the trajectories.
• readme.txt: README file describing the directories.