Free Republic

US scientists have developed a way to solve crystal structures that combines powerful computational methods with data from experiments or databases – but that does not require much human input. Previous computational methods to predict structures rarely use experimental data, take a long time and are limited to compounds with small unit cells. They also give structures that generally have lower symmetry than those which have been experimentally determined, suggesting that the answers may not be quite right.‘One of the dirty little secrets that people don’t generally talk about is that, with a lot of these methods, you always...