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

• README.txt: Overview of the materials provided
• classical_md.zip: LAMMPS input files for free energy calculations in solution and on ice and for production runs on ice.
• abs_ML.zip: Input files for TDDFT calculations, reference TDDFT calculations, hydrogen-excluded coordinates for phenol and guaiacol, python scripts for LASSO model developments and examples of calculations.
• FPMD.zip: CP2K input files used for first-principles MD simulations in solution and on the ice surface and a pdb file for a pre-equilibrated ice slab containing 192 water molecules.