Morphology prediction for organic molecular crystals using various force fields in ADDICT

Abstract

AbstractAll‐atom force fields are important for calculating interaction energies between growth units to predict crystal morphology. Our group at UCSB developed the ADDICT morphology design software to predict crystal morphology using mechanistic growth models driven by the generalized Amber force field (GAFF). In this study, the universal force field (UFF), the consistent force field (CFF), and the Coulomb‐London‐Pauli (CLP) force field are incorporated into ADDICT. We systematically test the lattice energies and crystal morphologies of olanzapine, adipic acid, rubrene, biphenyl, and naphthalene using all these force fields. The unit cells for these crystals are represented by the original CSD experimental structure, as well as optimized structures. Considering the high accuracy of CLP, its wide range of applications, and the fact that ADDICT can automatically specify the atomic charge and type required for this force field, we find that CLP is the best all‐atom model to drive morphology calculations.