The complexes that natively bind to K + have on average 94% of DEtotal from DEint contributions when exchanging to Na + and 86% when exchanging to Li + . Similarly, the native Na + complexes display 94% DEint contributions when exchanging to K + and 67% when exchanging to Li + . Only the native Li + complexes show lower contributions from the interaction component with 59% DEint contributions when exchanging to K + and 25% when exchanging to Na + , likely due to the small cage-like coordinating environments found for the native Li + set, which require strain-based geometric expansion to adjust to larger ions. This indicates that the chemical interactions of the coordinating environment, which are a function of the coordinating distances and chemical nature of the coordinating environment, dictate ion binding rather than the geometric adjustment of the complex. The reorganization of complexes in the presence of different ion species has a comparatively minimal energetic cost in most cases. We further observe that DEtotal (with most of the contribution from DEint) becomes more unfavorable when a complex exchanges to a smaller ion than its natively coordinated ion, as is the case of the K + to Li + , K + to Na + , and Na + to Li + exchanges (Figure ). This observation suggests that small coordination environments can more easily adapt to larger ions than large coordination environments to smaller ions. feature importance. We curated 68 features based on common chemical heuristics, categorized as geometric or electronic in nature (a full list is provided in the Supporting Information .csv files).