Once the LoFi curve is known sufficiently accurate, also best locations of HiFi calculations can be predicted. We use the same problem-oriented acquisition function from Eq. 7 that was also used for the LoFi prediction. Similar to the ethanol example, we assumed that HiFi calculations at stationary points are already available, following our previously recommended strategy. These HiFi coupled cluster energies do not deviate much from the LoFi data. The exploration strategy obtained from the acquisition function is connected to the energy differences involved in the rotor profile. Therefore, Figs. and show non-normalized data.