Coarse-Graining of Anisotropic Molecules for Energy Materials Simulations

Coarse-graining--simplifying models of molecules by representing a collection of atoms with a simulation element like a sphere or ellipsoid--can significantly increase the timescales accessible to simulations without loss of structural accuracy. Spherical simulation elements are inaccurate representations of flat molecular structures, though, which are better represented with anisotropic shapes like ellipsoids. In this work we debug and extend open source software (GRiTS) for calculating the shapes and orientations of an ellipsoid representing a collection of atoms. These functionalities are useful for both validating the correctness of coarse-grained models and for training advanced anisotropic potentials that can be used in accelerated molecular simulations.