Photo: Donna Coveney
Professor Gerbrand Ceder holds up a model of a perovskite crystal. Ceder and his team of researchers have used data about such crystals to come up with a method for predicting the structure of materials
In the category of “ain’t that a hole in the head“, Roland Piquepailleinforms us that MIT researchers have successfully integrated data mining tools and modern methods of quantum mechanics to design predictive software.
The MIT press release claims that applying a sales method has paid off for materials scientists.
Using a technique called data mining, the MIT team preloaded the entire body of historical knowledge of crystal structures into a computer algorithm, or program, which they had designed to make correlations among the data based on the underlying rules of physics.
Harnessing this knowledge, the program then delivers a list of possible crystal structures for any mixture of elements whose structure is unknown. The team can then run that list of possibilities through a second algorithm that uses quantum mechanics to calculate precisely which structure is the most stable energetically — a standard technique in the computer modeling of materials.