Symmetry building Monte Carlo-based crystal structure prediction

Kyle Jay Michel, Chris Wolverton

Abstract: Methods are presented that allow for the automatic increase and preservation of symmetry during global optimization of crystal structures. This systematic building of symmetry allows for its incorporation into structure prediction simulations even when the space group information is not known a priori. It is shown that simulations that build and maintain symmetry converge much more rapidly to ground state crystal structures than when symmetry is ignored, allowing for the treatment of unit cells much larger than would otherwise be possible, especially when beginning from the P1 space group.