The agreement between the measured and computed curve particularly extends over the hump in the decaying electron density profile. As apparent from the species-resolved computed electron density profile shown in Figure , this hump denotes the position of the Gr layer. Therefore, the excellent agreement of the curves in this region translates to a quantitative agreement of the derived Gr adsorption height. The experimental "gap" is determined to be 2.2 ± 0.1 Å, while the MTP@PBE+MBD "gap" comes out as 2.119 (± 0.003) Å. The latter value should be compared to the 2.86 Å, and 2.89 Å reported previously from extensive MD simulations based on the variable-charge reactive force field COMB3, which would, by all means, be deemed an adequate state-of-the-art force field for this system. The COMB3 value was furthermore supported by preliminary, short-trajectory ab initio MD simulations based on PBE together with TS dispersion correction . It is thus only the combination of both extensive sampling and first-principles accuracy enabled by the ML surrogate model that resolves the discrepancy and now firmly establishes a reference value for the adsorption height of Gr above liquid Cu backed by both experiment and theory.