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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials.


By computing properties of all known materials, the Materials Project aims to remove guesswork from materials design in a variety of applications. Experimental research can be targeted to the most promising compounds from computational data sets. Researchers will be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aims to accelerate innovation in materials research.


Supercomputing clusters at the Lawrence Berkeley National Laboratory's NERSC Scientific Computing Center and Computational Research Division provide the infrastructure that enables our computations, data, and algorithms to run at unparalleled speed


Computational materials science is now powerful enough that it can predict many properties of materials before those materials are ever synthesized in the lab. By scaling materials computations over supercomputing clusters, we have predicted several new battery materials which were made and tested in the lab. Recently, we have also identified new transparent conducting oxides and thermoelectric materials using this approach.


A. Jain*, S.P. Ong*, G. Hautier, W. Chen, W.D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, K.A. Persson (*=equal contributions), Applied Physics Letters Materials, 2013, 1(1), 011002.

The Materials Project: A materials genome approach to accelerating materials innovation: doi:10.1063/1.4812323