66 This relaxation phase consisted of 100 ps. Production MD was performed in the same ensemble, with the same thermo-and barostats, a timestep of 20 fs and a total time of 1 µs. For some compounds, particularly those with ring structures, a timestep of 10 fs was necessary to run stable MD; the overall time remained 1 µs. Coulombic and Lennard-Jones cut-os were 1.1 nm and used the reaction eld and potential shift Verlet modiers respectively in the Verlet cut-o scheme. Full parameter les can be found at the Github repository (see Supplementary Information).