Data Mining Used to Find New Materials
An interesting combination of data mining and quantum mechanics at MIT seems to have created a new approach for predicting crystalline structures. They use the same data mining techniques that are employed in consumer applications like e-commerce shopping recommendation engines and market basket analysis.
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.
The latest research work has been published by Nature Materials under the title “Predicting crystal structure by merging data mining with quantum mechanics” (Volume 5, Number 8, Pages 641-646, August 2006). ABSTRACT | FULL TEXT
