Application of the FFLUX Force Field to Molecular Crystals: A Study of Formamide.

ABSTRACT: In this work, we present the first application of the quantum chemical topology force field FFLUX to the solid state. FFLUX utilizes Gaussian process regression machine learning models trained on data from the interacting quantum atom partitioning scheme to predict atomic energies and flexible multipole moments that change with geometry. Here, the ambient (α) and high-pressure (β) polymorphs of formamide are used as test systems and optimized using FFLUX. Optimizing the structures with increasing multipolar ranks indicates that the lattice parameters of the α phase differ by less than 5% to the experimental structure when multipole moments up to the quadrupole are used. These differences are found to be in line with the dispersion-corrected density functional theory. Lattice dynamics calcu

SUBMITTER: Brown ML 

PROVIDER: S-EPMC10653110 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature