In addition, the initial configuration analysis and the molecular dynamics calculations were carried out with the MACE-MP-0 machine-learned foundational model, which is based on MACE, with a PFPbased pyTorch implementation of DFT-D3. Details on the performance of the relevant systems can be found in the Supporting Information in Tables and regarding geometry and general energetics as well as in Figures , and S13 regarding relative energetics for different ground and transition states. The configurational analysis was carried out with the program supercell, which generates all possible permutations for a given list of atom positions and occupancies. The number of generated structures was usually limited to a subset of N configurations with the lowest Coulomb energy because of the high number of possible permutations, where N is between 10 and 100.