MIT researchers have developed a software that can help predict the crystal structures of materials. To design this, the scientists have successfully integrated data mining tools and modern methods of quantum mechanics.
The developed program uses the entire historical knowledge body of crystal structures fed into a computer algorithm to deliver a list of possible crystal structures for any mixture of elements whose structure is unknown.
This helps the team to calculate precisely the most energetically stable structure — a standard technique in the computer modeling of materials.
New software using data mining to find new materials
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