HexagonRingCalculator: A Handy Code for Hexagonal\nRing Characterization in Atomistic Simulations

Hexagonal rings are critical to the\nproperties of many nanomaterials\nby determining their mechanical strength, thermal stability, and electrical\nconductivity, therefore this kind of structure has been intensively\nconcerned in computational studies. However, existing molecular dynamics\n(MD) simulation tools lack specialized functions for identifying and\ncharacterizing them. To address this gap, we developed HexagonRingCalculator,\na tool for identifying hexagonal rings and calculating their geometric\nproperties, including bond lengths, ring area, and circularity, directly\nfrom MD simulation data. The code facilitates the analysis of ring\ndeformation under varying conditions, such as temperature changes.\nWe demonstrate its functionality and accuracy through classic and\nab initio MD simulations of graphene and cellulose, highlighting its\npotential to advance computational studies in nanomaterials.