Data-Driven Design for Energy Materials

Kristin Persson
University of California, Berkeley (UC Berkeley)

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 ( 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 150,000 materials and millions of properties. The resource supports a growing community of data-rich materials research, currently supporting over 300,000 registered users and millions of data records served each day worldwide through the API. To exemplify our approach we highlight a few in-house projects as well as user-driven work where data-driven methodologies are leveraged to advance our understanding and innovation of materials for energy applications. We will also comment on future needs and challenges to support the rise of data-driven materials design.

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