For everything from batteries to photovoltaics, new materials are crucial to building a clean energy economy. To speed up the development cycle, Berkeley Lab and MIT researchers have teamed up to develop a new tool - called the Materials Project - which launches this month.
“Our vision is for this tool to become a dynamic ‘Google’ of material properties, which continually grows and changes as more users come on board to analyze the results, verify against experiments, and increase their knowledge,” says Kristin Persson, a Berkeley Lab chemist and one of the founding scientists behind the Materials Project. “So many scientists can benefit from this type of screening. Considering the demand for innovative clean energy technology we needed most of these materials yesterday.”
The Materials Project employs an approach to materials science inspired by genomics. But rather than sequencing genomes, researchers are using supercomputers to characterize the properties of inorganic compounds, such as their stability, voltage, capacity, and oxidation state. The results are then organized into a database with a user-friendly web interface that gives all researchers free and easy access and searching.
“First-principles calculations have reached the point of accuracy where many materials properties, relevant for photovoltaics, batteries, and thermoelectrics, can be reliably predicted,” says Gerbrand Ceder, an MIT professor of materials science and engineering and founder of the Materials Project.
With the help of supercomputers at the Department of Energy’s National Energy Research Scientific Computing Center (NERSC), the Berkeley Lab Lawrencium cluster, and systems at the University of Kentucky, the Materials Project database currently contains the structural and energetic properties of more than 15,000 inorganic compounds, and up to hundreds more are added every day. Researchers are continuously adding new properties to enable true rational design of new materials for a wide variety of applications.
To build the Materials Project web tool, the team approached computer systems engineers at NERSC who have extensive experience building web-based interfaces and technologies - called science gateways - that make it easier for scientists to access computational resources and share data with the rest of their community.
“The Materials Project represents the next generation of the original Materials Genome Project, developed by Ceder’s team at MIT,” says Shreyas Cholia, a NERSC computer engineer who helped develop the Materials Project tool. “The core science team worked with developers from NERSC and Berkeley Lab’s Computational Research Division to expand this tool into a more permanent, flexible, and scalable data service built on top of rich modern web interfaces and state-of-the-art NoSQL database technology.”