The xTB program 37 v6.4.0 was used to run MD simulations of the three solvents at 500 K. Small clusters containing up to three molecules were sampled from these simulations to generate data sets for training. Higher temperatures provided configurations relevant at lower temperatures with the added benefit of sampling high-energy regions. 2 GFN2-xTB, a semiempirical quantum mechanics method, was used as a compromise between the cost of quantum chemical methods and potentially not having classical force field parameters for species of interest. Furthermore, simulation accuracy is not a significant concern because only reasonable geometries are desired at this stage.