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Integrated Data Frameworks Group

Materials Project

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The Materials Project is a high-throughput framework developed by MIT and LBNL and subsequently extended by collaborators at the Lawrence Berkeley Laboratory and National Energy Research Scientific Computing (NERSC). This Center, funded by the DOE BES Predictive Theory and Modeling for Materials and Chemical Sciences program, will extend the Materials Project with high-throughput calculations, state-of-the-art electronic structure methods as well as novel data mining algorithms for surface, defect, electronic and finite temperature property predictions -- to yield an unparalleled materials design environment.

Integrated Data Frameworks staff contribute to multiple aspects of the project:

  • Graphic design, web server development, and deployment of the Materials Project website, which has over 8,000 registered users.
  • Design and deployment of the database containing calculated structures
  • Design and development of the Materials Project REST API, used by both the website and pymatgen, a widely-used Python library for materials analysis.
  • Frameworks for building and validating the materials databases
  • Methods for allowing sets of material data to be designated as non-public "sandboxes", yet viewed by authorized users in conjunction with the public data set.

Development of the Materials Project is supported by the U.S. Department of Energy, Batteries for Advanced Transportation Technologies (BATT) and a Laboratory Directed Research and Development grant from LBNL. Disseminated science supported by DOE, NSF, Gillette, Umicore, Bosch and BATT.