In line with the Mg 2+ case, we, therefore, decided to adopt the MACE for AL due to its computational efficiency and accuracy. 89 Furthermore, to enhance the stability of the potential during AL, we selected 150 structures from the dataset (ii) and merged them with the previous 147 structures, obtaining an extended starting dataset. A final AL loop was started from RS solvated by 20 MeCN molecules, using a similarity selector threshold of 0.9999 and simulation time set to 20 ps to ensure the stability of the potential on longer timescales. This training phase resulted in 129 new structures. Eventually, not considering the 25 structures from dataset (i), the multi-step AL approach described above yielded a total of 251 structures (147 + 129 -25).