A Monte Carlo approach to crystal structure determination from powder diffraction data
V. Brodski, e-mail: [email protected]
Abstract
A new direct-space method for ab initio solution of crystal structures from powder diffraction data is presented. The approach consists of a combined global minimization of Rwp and the potential energy of the system. This method was tested on two organic compounds with known structure and also applied successfully in the structure determination of the previously unknown structure of melamine pyrophosphate.
