Binding Energy in Cluster (BEC): An Effective Bridge Connecting Microscopic Structure and Macroscopic Properties of Molecular Crystal Materials

Abstract

Establishing a quantitative correlation between the macroscopic properties and microscopic structures of molecular crystals remains a central challenge in materials science. Traditional methods, such as lattice energy calculations, often fail to reliably predict properties like melting point (Tm) due to their inability to resolve the anisotropy of intermolecular interactions. To bridge this critical gap, we developed the innovative Binding Energy in Cluster (BEC) method, which leverages symmetry-adapted perturbation theory (SAPT) to quantitatively deconstruct the interaction network within a crystal by calculating the interaction energies of all dimers formed between a central molecule and its surrounding molecules in a representative cluster. Here, we systematically summarize the research progress of the BEC method—from its fundamental principles to its role as a critical bridge linking microscopic structures and macroscopic properties—in addressing key challenges including Tm, thermal stability, density, and co-crystal prediction. This work not only showcases the latest achievements in the field but also marks a significant shift from traditional empirical analysis toward quantitative and precision design, while providing a clear framework for future development.