'pySNOW': a Python Suite for the NanO-World

Abstract

In computational materials science, numerical simulations are indispensable tools for revealing atomic-scale processes. For building blocks of the nanoworld, such as nanoparticles and nanoalloys, atomistic simulations provide detailed insight into their behaviour under diverse conditions. These simulations enable the study of formation and growth mechanisms, transport phenomena, chemophysical stability, and chemical reactions, including catalytic processes. To unravel the complex structure--property relationships that characterise nanoobjects, it is crucial to develop robust and insightful representations of their atomistic structure at global and local scales. Such descriptions enhance our understanding of nanoparticle behaviour and play a key role in guiding their rational design in silico for targeted applications.