We started 10 MD simulations from the 10 experimentally reconstructed configurations of Fig 2a. These simulations were conducted at temperatures of 300 K and 673 K (consistent with experimental conditions), enabling us to obtain trajectories from which it is possible to track the movements of the individual atoms in the NP and between the AEs that emerge within them; each MD simulations is 2 µ s and we extracted 1000 frames (every 1 ns on MD) from the last 1µs of the trajectory, on which we computed the SOAP spectra for all the ∼1000 atoms in the NP. This led to ∼10 6 SOAP spectra for each MD, comprehensive for 10 7 SOAP spectra for all the 10 MD simulations. Details on the simulations setup are provided in the methods section. Differently from the previous analysis on the static experimental frames, these MD simulations permit us to track the SOAP atomic environments (AEs) to which each atom of the NP belongs to over time. This allows us, e.g. to quantify the propensity of each atom to remain in a certain AE or to undergo transition to a different one at every δ t (1ns). By delving deeper into the dynamics of these atomic environments, we were able to quantify the NP's stability and analyze the dynamics of exchange between its various constitutive AEs. We generated histograms from the final 1 µs of the MD simulations, which provide an average atom count associated with the population of each AE (Figure ). Comparing the histograms obtained, e.g., at 673 K vs those of the starting NP configurations, provides information on the NP stability and it is interesting to note how the AEs histograms calculated from the MD at 673 K do not deviate much from those obtained from the experimental structures, despite the considerable dynamics observed along the MD.