The obtained information is fundamental in rationalizing the properties of the NPs (e.g., for catalysis applications). For example, while it is known that different atomic sites have, e.g., different reactivity and efficiency in catalyzing chemical reactions, obtaining a structural/dynamical map showing how long all AEs in the NPs live (τ i ) and how quickly they interconvert into other ones (τ i→ j ) is key to understand their effective efficiency in catalyzing a reaction. In fact, from a statistical point of view, if one AE has a given average lifetime τ i , but the characteristic timescale for the reaction to occur on that specific AE is τ react > τ i , the probability for effectively activating the reaction on that AE would be proportional to τ i /τ react . This would provide precious information on the effective probability of having the reaction on different sites, or, in other words, on how many times the reactant should get in touch with the same AE to effectively activate a given reaction. Of course, performing practical estimations in this sense would require focusing on a realistic case and also estimating the reactivity of all visited AEs in the NP. While this is not the main point of this paper, this is certainly feasible, which underlines the potential of the approach. Furthermore, while on the one hand, such analyses allow rationalizing the properties of NP on a deep level, at the same time these offer a platform for predictions -e.g., allowing to estimate whether the NP reactivity in given conditions will be likely to increase or decrease if the conditions change (e.g., changing the temperature), based on the changes in the dynamics of the NP and the survival timescales of all the AEs populating it. This is just the first conceptual example concerning catalytic properties. However, it is worth noting that the implications of the analyses we show herein are general. In fact, knowing the details of the intrinsic structural dynamics of an NP in application conditions is key also to understanding many other properties, from, e.g., plasmonics to sensing. We expect that the approaches that we present here will see a broad application in many other cases, opening new routes towards the discovery of structural-dynamic-property relationships of a variety of similar metal NP systems. and c we show the environment (learned on the simulation of Ih 309 at 300 K) that the SOAP+PCA+HDBSCAN* procedure predicted on the ideal Ih 309 structure.