CPs adopt a one-dimensional periodic structure, consisting of a conjugated backbone and various lengthy alkyl side chains. This periodicity and the lengthy side chains present significant challenges in modeling CP systems accurately and efficiently. CPs feature an extended backbone, but their poor crystallization results in an ill-defined lattice, complicating the construction of a periodic model for simulation. Furthermore, using a monomer-a single repeating unit-to represent a CP, fails to effectively capture the characteristics of π-electron delocalization in CP structures.