image courtesy of The Materials Project
The Materials Project is documenting all known materials in a database.

A research partnership between Massachusetts Institute of Technology and Lawrence Berkeley National Laboratory has launched an online tool that lets researchers virtually mix, match and compare chemical compounds by calculating the resulting properties through the magic of supercomputing. The goal is to help registered users find substitute materials to replace existing components of objects and improve them—whether the item is a concrete column, a battery, an alloy beam or even a teddy bear.

The effort to develop the site, called the Materials Project, sprang from MIT's Materials Genome Project, which began in 2006. MIT research assistant Shyu Ping Ong has been a part of both.

"The site is supposed to be a 'Google database' of material properties," says Ong, who is also one of the site's co-developers. He says the data being compiled was previously unavailable in any single location. "We have developed this huge infrastructure that allowed us to compute 100,000 materials in the space of a few months," says Ong.

The project is led by Gerbrand Ceder, an MIT professor of materials science and engineering. It was started when Ceder and his team were working with lithium ion phosphate. They discovered that its properties were slightly different from what was previously believed. The discovery revealed that lithium ion phosphate is more similar to other materials than expected, which opens new possibilities for battery design. Now Ceder is using the Materials Project to search for other possible substitute materials.

As they realized that the material properties they were computing would be useful in other fields of research, the team decided to make searching and calculating capabilities available to others online. A partnership with the Lawrence Berkeley Lab brought in the supercomputing power needed to make the idea a reality.

"This is a new concept, to compute the compounds of all known materials," says Ong. "The computing power has only become available recently."

Now the partnership is harnessing its computing muscle to host a growing database that now catalogs nearly 19,000 chemical compounds. The site predicts how two compounds will react with each other. It does it for free, in real time, and for anyone that completes the registration.

"We have a way of evaluating which materials may have potential," adds Ceder in an MIT interview. "It broadens the possibilities."