Given the large amount of simulation data used in the project, and that it can be generated easily with the given inputs, we have not included it in this archive. Note that the analysis notebooks will run without error when all the simulations have been lauched. CH_1d/ Inputs for CH bond model potential OH_1d/ Inputs for OH bond model potential alpha-mu-modelling/ Scripts for prediction of alpha and mu experimental_data/ Experimental spectra figures/ Scripts for making figures i-pi/ Code used to run the simulations ml_model/ Diagnostics for ML models qTIP4Pf_water_300K/ Inputs for qTIP4P/f water simulations scripts/ List of all scripts used water/ Inputs for ML water simulations water_PS/ Inputs for water molecules simulations water_ml/ VDOS spectra for water water_raman/ Raman spectra results for water