Convergence Properties of Crystal Structure Prediction by Quasi-Random Sampling.

ABSTRACT: Generating sets of trial structures that sample the configurational space of crystal packing possibilities is an essential step in the process of ab initio crystal structure prediction (CSP). One effective methodology for performing such a search relies on low-discrepancy, quasi-random sampling, and our implementation of such a search for molecular crystals is described in this paper. Herein we restrict ourselves to rigid organic molecules and, by considering their geometric properties, build trial crystal packings as starting points for local lattice energy minimization. We also describe a method to match instances of the same structure, which we use to measure the convergence of our packing search toward completeness. The use of these tools is demonstrated for a set of molecules with div

SUBMITTER: Case DH 

PROVIDER: S-EPMC4750085 | biostudies-literature | 2016 Feb

REPOSITORIES: biostudies-literature