Professor Kristin Persson of Lawrence Berkeley National Lab delivered an A3MD Distinguished Seminar entitled: “The Era of Data-driven Materials Innovation and Design”
Fueled by our abilities to compute materials properties and characteristics orders of magnitude faster than they can be measured and recent advancements in harnessing literature data, we are entering the era of the fourth paradigm of science: data-driven materials design. The Materials Project (www.materialsproject.org) uses supercomputing together with state-of-the-art quantum mechanical theory to compute the properties of all known inorganic materials and beyond, design novel materials and offer the data for free to the community together with online analysis and design algorithms. The current release contains data derived from quantum mechanical calculations for over 100,000 materials and millions of properties. The resource supports a growing community of data-rich materials research, currently comprising over 170,000 registered users and between 2-5 million data records served each day through the API. The software infrastructure enables thousands of calculations per week – enabling screening and predictions – for both novel solid as well as molecular species with target properties. However, truly accelerating materials innovation also requires rapid synthesis, testing and feedback. The ability to devise data-driven methodologies to guide synthesis efforts is needed as well as rapid interrogation and recowdwrding of results – including ‘non-successful’ ones. In this talk, I will highlight some of our ongoing work, including efficient harnessing of community data together with our own computational data enabling iteration between ideas, new materials development, synthesis and characterization as enabled by new algorithmic tools and data-driven approaches.