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

• CP2K.zip: CP2K input files for reproducing PBE-D3BJ and PBE0-D3BJ computations
• DeepMD_training_example.json: json file for doing NN trainings with the DeepMD software
• MD_with_lammps.zip: Files for running MD simulations with the Lammps software
• MTS-MD.zip: Files for running MTS simulations
• NNPs.zip: NNPs files for PBE-D3BJ and PBE0-D3BJ (in .pb format) used in our NN-MD simulations
• PBE_databases.zip: PBE-D3BJ databases used for MeOH and TFE, in raw format suitable for DeepMD
• PBE0_databases.zip: PBE0-D3BJ databases used for MeOH and TFE, in raw format suitable for DeepMD
• PLUMED.zip: Plumed files with examples used in this study
• MeOH-chemiscope.json.gz: Chemiscope file containing the structures represented in Figure 5 of the related article
• TFE-chemiscope.json.gz: Chemiscope file containing the structures represented in Figure 6 of the related article
• create_chemiscope.py: Example file used to create the chemiscope files