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November 4th, 2011

NERSC also partnering in ‘Materials Project’ effort

Published on November 4th, 2011 | By: pwray@ceramics.org

Kristin Persson is one of the experts behind the Materials Project, the new computational tool aimed at taking the guesswork out of new materials discoveries. Credit: Roy Kaltschmidt, LBL.

Right after I wrote my first post on the availability of the new Materials Project computation-database-search toolkit, I belatedly learned that the National Energy Research Scientific Computing Center has also been playing a big role in the development and operations underlying the effort (along with MIT, Lawrence Berkeley National Lab and University of Kentucky are also partners).

In fact, NERSC’s participation was right under my nose, just not in plain sight. It turns out that the center is serving as the online host for the Materials Project, a role it has taken on as part of its mission to create gateways for various science communities. Here’s a brief description NERSC provides of the gateway concept

NERSC is helping build web interfaces to access [high performance] computers and storage systems. These gateways allow scientists to access data, perform computations and interact with NERSC resources using web-based interfaces and technologies. The goal is to make it easier for scientists to use NERSC while creating collaborative tools for sharing data with the rest of the scientific community.

NERSC engages with science teams interested in using these new services, assists with deployment, accepts feedback, and tries to recycle successful approaches into methods that other teams can use.

[…]

NERSC is providing scientific groups with the building blocks to create their own science gateways and web interfaces into NERSC. Many of these interfaces are built on top of existing grid and web technologies.

[…]

Science gateways can be configured to provide public unauthenticated access to data sets and services as well as authenticated access if needed. The following features are available to projects that wish to enable gateway access to their data through the web. Other features can be made available on request.

(It’s worth noting that materials science has been on the NERSC’s radar for some time and, according to this overview (pdf) of the NERSC, has been allocating the largest chunk of its “workload”—17 percent—to materials science since 2008.)

Kristin Persson, who works at the LBL and who is described as one of the founding scientists behind the Materials Project, repeats the Google analogy I mentioned yesterday. She says in a story on the NERSC website, “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. So many scientists can benefit from this type of screening. … Materials innovation today is largely done by intuition, which is based on the experience of single investigators. The lack of comprehensive knowledge of materials, organized for easy analysis and rational design, is one of the foremost reasons for the long process time in materials discovery.”

In the same story, NERSC computer engineer Shreyas Cholia provides some of the history of the MP. Cholia says, “The Materials Project represents the next generation of the original Materials Genome Project, developed by [Gerbrand] Ceder’s team at MIT. 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. … At NERSC, we have a long history of engaging with science teams to create web-based tools that allow scientists to share and access data, perform computations and interact with NERSC systems using web-based technologies, so it was a perfect match.”

Also, for more details on Ceder’s thoughts about high-throughput computation, density functional theory and materials development, check out this 2010 presentation (pdf) he made at the Oak Ridge National Lab.


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