An open science grid implementation of the steady state genetic algorithm for crystal structure prediction

Abstract

In this paper we report the implementation and testing of algorithmic changes that have been implemented in MGAC, a crystal structure prediction system, to make it scalable and amenable to take advantage of such significant distributed resources as the Open Science Grid (OSG). The changes include the adoption of a steady state Genetic Algorithm (GA) and the adoption of a more general definition of the GA genome that eliminates the need of searching individually for each of the 230 possible space groups and the use of the Density Functional Theory with dispersion correction (DFT-D) as implemented in Quantum Espresso (QE) to calculate crystal energies. The performance of this implementation of MGAC, which in the following we label as MGAC-QE-OSG, is demonstrated for two test cases methanol and ethanol. In both cases the MGAC-QE-OSG can find the experimental structures of these compounds.