Dispersion corrections were neglected in light of the strong electrostatic bonding of the coordinating atom environment to the ion. All calculations were performed with implicitly modeled aqueous solvent effects with the conductor-like polarizable continuum model (e = 10) as implemented in Terachem. We used molSimplify Features and labels for all ion exchange pairs; feature importance weights for all ML models for all ion exchange pairs; optimized structures of all complexes paired with all three ions (ZIP)