Crystal structure prediction supported by incomplete experimental data

Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental 129Xe NMR Spectroscopy

An approach is presented for the structure determination of clathrates using NMR spectroscopy of enclathrated xenon to select from a set of predicted crystal structures. Crystal structure prediction methods have been used to generate an ensemble of putative structures of o- and m-fluorophenol, whose previously unknown clathrate structures have been studied by 129 Xe NMR spectroscopy. The high s...

Data Mining Approach to Ab-Initio Prediction of Crystal Structure

Predicting crystal structure is one of the most fundamental problems in materials science and a key early step in computational materials design. Ab initio simulation methods are a powerful tool for predicting crystal structure, but are too slow to explore the extremely large space of possible structures for new alloys. Here we describe ongoing work on a novel method (Data Mining of Quantum Cal...

Image Reconstruction from Incomplete Data

USPEX - Evolutionary crystal structure prediction

We approach the problem of computational crystal structure prediction, implementing an evolutionary algorithm—USPEX (Universal Structure Predictor: Evolutionary Xtallography). Starting from chemical composition we have tested USPEX on numerous systems (with up to 80 atoms in the unit cell) for which the stable structure is known and have observed a success rate of nearly 100%, simultaneously fi...

Image Reconstruction from Incomplete Data