To describe the local atomic environments during the unsupervised clustering analysis, we relied on the Smooth Overlap of Atomic Positions (SOAP) descriptors. The SOAP descriptors were generated using a radial cutoff distance (𝑟 𝑐𝑢𝑡 ) of 14 Å, which defines the spatial extent within which atomic environments are considered. The angular component was expanded using spherical harmonics up to a maximum angular momentum quantum number (𝑙 𝑚𝑎𝑥 ) of 6. The radial part of the atomic densities was expanded using a polynomial basis with a maximum radial quantum number (𝑛 𝑚𝑎𝑥 ) of 8. To obtain the final SOAP descriptor, we computed the average SOAP representation for each atomic environment by averaging the overlap of atomic densities across the system, using the outer product of the spherical harmonics and the polynomial basis functions. For this study, we used the implementation available in the DScribe Python library, which provides detailed documentation on the parameters and their effects.