In the second phase, dataset (i) and the 56 structures obtained from the first phase were In the following phase, the RS solvated by 20 MeCN molecules was used as a starting structure, with the AL MD time extended to 5 ps to allow sampling of more distant regions of the PES. Therefore, the number of solvent molecules was decreased to lower the computational cost. 30 new structures were generated and added to the previous data, yielding a total of 147 data points. Preliminary validation in the NVT ensemble under PBC showed artefacts in the description of the average structure of the system, in particular, the formation of void regions in the axial positions of the complex (Fig. ).