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

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

  • The Materials ProjectCombining science and informatics toaccelerate materials innovationShyue Ping Ong
  • Traditional Materials Development ~20 years $$$$
  • Data-driven Materials Development ~20 years $$$$
  • h2 2 Eψ (r) = − ∇ ψ (r) +V (r)ψ (r) 2mMaterial Properties
  • 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.
  • Python + MongoDB infrastructure
  • 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.
  • pymatgen is managed via .Licensed under the MIT license.Available on the Python Package Indexhttp://pypi.python.org/pypi/pymatgen.
  • FireWorksCustom “set it and forget it” workflowmanagerTransparently manages job allocationsacross multiple supercomputing resourcesSupports complex non-linear workflows.
  • Inorganic Crystal Database~50,000 unique materials >30,000 materials calculated >3000 bandstructures ~400 battery materials ~10 million CPU hours
  • 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.
  • 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.)
  • Sample output (JSON)GET https://www.materialsproject.org/rest/v1/materials/Fe2O3/vasp/energy
  • Launched Oct 11 2011 >3,000 registered users >10,000 phase diagrams generated >6,000 structure predictions
  • “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
  • 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.)
  • Coming soon to
  • 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.