Structural classification of Ag and Cu nanocrystals with machine learning

Abstract

We use machine learning (ML) to classify the structures of mono-metallic Cu and Ag nanoparticles. Our datasets comprise a broad range of structures – both crystalline and amorphous – derived from parallel-tempering molecular dynamics simulations of nanoparticles in the 100–200 atom size range. We construct nanoparticle features using common neighbor analysis (CNA) signatures, and we utilize principal component analysis to reduce the dimensionality of the CNA feature set. To sort the nanoparticles into structural classes, we employed both K−means clustering and the Gaussian mixture model (GMM). We evaluated the performance of the clustering algorithms through the gap statistic and silhouette score, as well as by analysis of the CNA signatures. For Ag, we found five structural classes, with 14 detailed sub-classes, while for Cu, we found two broad classes (crystalline and amorphous), with the same five classes as for Ag, and 15 detailed sub-classes. Our results demonstrate that these ML methods are effective in identifying and categorizing nanoparticle structures to different levels of complexity, enabling us to classify nanoparticles into distinct and physically relevant structural classes with high accuracy. This capability is important for understanding nanoparticle properties and potential applications.