Datamining all known possible crystal structures allows scientists to identify a short list of crystal structures for any mixture of elements whose structure is unknown. They then use quantum mechanical calculations to identify the right one. The process is now 30 to 300 times faster.
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.
Ceder’s team of computational modelers can already determine, in the space of just a few days, atomic structures that might take months or even years to elucidate in the lab. In testing on known structures of just two elements, Ceder’s group found the new algorithm could select five structures from 3,000-4,000 possibilities with a 90 percent chance of having the true structure among the five.
“It’s all about probability and correlations,” Ceder said. “Our algorithm gives us the crystal structure with a certain probability. The key was realizing we didn’t need more than that. With a short list of candidate structures, I can solve the problem precisely with quantum mechanics.”