Physics Commons^™

Applied Symmetry For Crystal Structure Prediction, Scott William Fredericks

UNLV Theses, Dissertations, Professional Papers, and Capstones

This thesis presents an original open-source Python package called PyXtal (pronounced "pi-crystal") that generates random symmetric crystal structures for use in crystal structure prediction (CSP). The primary advantage of PyXtal over existing structure generation tools is its unique symmetrization method. For molecular structures, PyXtal uses an original algorithm to determine the compatibility of molecular point group symmetry with Wyckoff site symmetry. This allows the molecules in generated structures to occupy special Wyckoff positions without breaking the structure's symmetry. This is a new feature which increases the space of search-able structures and in turn improves CSP performance.

It is shown that …