We modelled the metal-water interfaces using a water film deposited on different metal surfaces. The metal parts consisted of five-layer-thick FCC(111) surface slabs modelled using a 6 × 6 unit cell. The water film consisted of 144 molecules, which amounts to ca. 20 Å thick film. The slab models were periodic in the xy-direction and 15 Å of vacuum was inserted in the z-direction to separate the periodic images from each other in this direction. We call this solid-liquid system as the sl model. The reference model for water, called l, was computed as a bulk liquid using 96 water molecules in a simulation cell that corresponds to water density of 1 g/cm . The calculations regarding the bare 144-atom water film, corresponding to the liquid-vacuum interface system, are labelled by lv. Similarly, the reference systems for metal are labelled by s for the solid bulk and sv for the solidvacuum interface system, i.e., the bare slab. The size of the solid bulk reference system s was set to 6 × 6 × 6 atoms. During the DFT-MD simulations, two layers forming the base of the metal slab were immobilized at their optimized bulk positions. Therefore, we also evaluated the energies of unrelaxed s and sv models to obtain reference energies corresponding to the immobilized parts of the systems (see SI Equations (S4)-(S5) for details).