The Materials Project - Combining Science and Informatics to Accelerate Materials Innovation
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The Materials Project is an open initiative that makes calculated materials property data publicly available to accelerate materials innovation. It has calculated properties for over 30,000 materials using over 10 million CPU hours. The project provides a Python library and API to access and analyze materials data, as well as a workflow manager to run calculations on supercomputers. It aims to calculate all known inorganic materials and establish collaborations to develop new materials design tools.
The Materials Project - Combining Science and Informatics to Accelerate Materials Innovation
- 1. The Materials Project Combining science and informatics to accelerate materials innovation Shyue Ping Ong
- 2. Traditional Materials Development ~20 years $$$$
- 3. Data-driven Materials Development ~20 years $$$$
- 4. h2 2 Eψ (r) = − ∇ ψ (r) +V (r)ψ (r) 2m Material Properties
- 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. Python + MongoDB infrastructure
- 7. Defines core extensible Python objects for materials data representation. Provides a robust and well-documented set of structure and thermodynamic analysis tools relevant to many applications. Establishes an open platform for researchers to collaboratively develop sophisticated analyses of materials data.
- 8. pymatgen is managed via . Licensed under the MIT license. Available on the Python Package Index http://pypi.python.org/pypi/pymatgen.
- 9. FireWorks Custom “set it and forget it” workflow manager Transparently manages job allocations across multiple supercomputing resources Supports complex non-linear workflows.
- 10. Inorganic Crystal Database ~50,000 unique materials >30,000 materials calculated >3000 bandstructures ~400 battery materials ~10 million CPU hours
- 11. The Materials API An open platform for accessing materials data based on REpresentational State Transfer (REST) principles. Flexible and scalable to cater to large number of users, with different access privileges. Simple to use and code agnostic.
- 12. Identifier, typically a formula (Fe2O3), id (1234) or chemical system (Li-Fe-O) Preamble Property https://www.materialsproject.org/rest/v1/materials/Fe2O3/vasp/energy Request Data type type (vasp, exp, etc.)
- 13. Sample output (JSON) GET https://www.materialsproject.org/rest/v1/materials/Fe2O3/vasp/energy
- 14. Launched Oct 11 2011 >3,000 registered users >10,000 phase diagrams generated >6,000 structure predictions
- 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 is wonderful to be able to do research without doing a single 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. What’s coming? More materials (completely new chemistries based on data-mined structure prediction) More properties (elastic constants, electronic structure, etc.) More analysis and design apps (Pourbaix diagrams, Materials Design Center, etc.)
- 17. Coming soon to
- 18. The Materials Project is hiring! Web developers Materials scientists Email your CV and a portfolio of your code / web design to [email protected]. We also welcome donations of computing time, expertise, software and other resources.