As a first step, we validated the accuracy and stability of the generated MACE potentials for both Mg 2+ in aqueous solution and Pd 2+ in MeCN. To evaluate the prediction error on unseen data, we generated an ensemble of testing structures by an MLP-MD simulation of the metal ion in a spherical cluster of solvent molecules. We then selected frames along the trajectory and performed a point-to-point comparison between the energies and forces computed at the ground truth DFT level of theory and MACE.