The Materials Project - Combining Science and Informatics to Accelerate Materials Innovation

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This presentation provides an overview of the aims and infrastructure of the Materials Project, including an overview of the open-source pymatgen materials analysis code and the Materials API.

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The Materials Project - Combining Science and Informatics to Accelerate Materials Innovation

  1. 1. The Materials ProjectCombining science and informatics toaccelerate materials innovationShyue Ping Ong
  2. 2. Traditional Materials Development ~20 years $$$$
  3. 3. Data-driven Materials Development ~20 years $$$$
  4. 4. h2 2 Eψ (r) = − ∇ ψ (r) +V (r)ψ (r) 2mMaterial Properties
  5. 5. The Materials Project is an open initiative to make the calculated information of all known inorganic materials publicly available to researchers to accelerate materials innovation.
  6. 6. Python + MongoDB infrastructure
  7. 7. Defines core extensible Python objects formaterials data representation.Provides a robust and well-documented set ofstructure and thermodynamic analysis toolsrelevant to many applications.Establishes an open platform for researchers tocollaboratively develop sophisticated analyses ofmaterials data.
  8. 8. pymatgen is managed via .Licensed under the MIT license.Available on the Python Package Indexhttp://pypi.python.org/pypi/pymatgen.
  9. 9. FireWorksCustom “set it and forget it” workflowmanagerTransparently manages job allocationsacross multiple supercomputing resourcesSupports complex non-linear workflows.
  10. 10. Inorganic Crystal Database~50,000 unique materials >30,000 materials calculated >3000 bandstructures ~400 battery materials ~10 million CPU hours
  11. 11. The Materials APIAn open platform for accessing materialsdata based on REpresentational StateTransfer (REST) principles.Flexible and scalable to cater to largenumber of users, with different accessprivileges.Simple to use and code agnostic.
  12. 12. Identifier, typically a formula (Fe2O3), id (1234) or chemical system (Li-Fe-O) Preamble Propertyhttps://www.materialsproject.org/rest/v1/materials/Fe2O3/vasp/energy Request Data type type (vasp, exp, etc.)
  13. 13. Sample output (JSON)GET https://www.materialsproject.org/rest/v1/materials/Fe2O3/vasp/energy
  14. 14. Launched Oct 11 2011 >3,000 registered users >10,000 phase diagrams generated >6,000 structure predictions
  15. 15. “Your product is astounding.  I redid work for a recent paper that took weeks in about 15 minutes! ..this is truly “transformative” science in the NSF sense!”“I am enjoying materialsproject a lot these days - it iswonderful to be able to do research without doing asingle calculation!” - Jens Hummelshoj, Stanford “This is a great database and will be useful for my graduate and my undergraduate students… this will be my one stop location to compare behavior” - Dunbar Birnie, Rutgers New Brunswick
  16. 16. What’s coming?More materials (completely new chemistriesbased on data-mined structure prediction)More properties (elastic constants,electronic structure, etc.)More analysis and design apps (Pourbaixdiagrams, Materials Design Center, etc.)
  17. 17. Coming soon to
  18. 18. The Materials Project is hiring! Web developers Materials scientists Email your CV and a portfolio of your code / web design to support@materialsproject.org.We also welcome donations of computing time, expertise, software and other resources.

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