Abstract
One of the oldest initiatives in materials informatics, the PAULING FILE project, is described. It includes the comprehensive database for inorganic crystalline compounds, their atomic structures, intrinsic physical properties and phase diagrams. On top of that, the powerful online retrieval software is introduced, called MPDS, the Materials Platform for Data Science. The practical recipes of storage, exchange and analysis of the large amounts of materials data are given. The focus is made on the modern information technologies and software engineering. As a result, from the large heterogeneous data, holistic conclusions about the entire set of known materials are drawn. They can be regarded as a guideline for the systematic large-scale predictions.
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Acknowledgments
The authors acknowledge funding support from NIH Grant U01HL114476.
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Blokhin, E., Villars, P. (2018). The PAULING FILE Project and Materials Platform for Data Science: From Big Data Toward Materials Genome. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling . Springer, Cham. https://doi.org/10.1007/978-3-319-42913-7_62-1
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DOI: https://doi.org/10.1007/978-3-319-42913-7_62-1
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The PAULING FILE Project and Materials Platform for Data Science: From Big Data Toward Materials Genome- Published:
- 05 September 2019
DOI: https://doi.org/10.1007/978-3-319-42913-7_62-2
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The PAULING FILE Project and Materials Platform for Data Science: From Big Data Toward Materials Genome- Published:
- 10 August 2018
DOI: https://doi.org/10.1007/978-3-319-42913-7_62-1