Fig. 4: A dictionary of atomic SOAP NP environments.
From: Machine learning of atomic dynamics and statistical surface identities in gold nanoparticles
a Icosahedral (blue), decahedral (green), and truncated-octahedral Au NPs used to generate the SOAP dictionary of AEs. Together with the NPs that we simulate herein (the three on the left), also larger size NPs are included in the dictionary, in order to guarantee that this contains all AEs typical of the NP families. b Dendrogram connecting the various SOAP AEs proper of icosahedral NPs (blue) connected based on their SOAP distance. c Dendrogram for the SOAP AEs native of ideal decahedral NPs (green). d Dendrogram for the SOAP AEs native of ideal decahedral NPs (purple). e Global dendrogram connecting all the AEs of the various NP types, hierarchically classified based on their SOAP similarity using the SOAP distance. Cutting the dendrogram at a certain SOAP distance provides a coarse-grained dictionary that groups together the AEs with SOAP distance dSOAP ≤ 0.08.
