Materials Platform for Data Science based on the PAULING FILE Materials Database to be linked to the different worldwide Materials Genome Projects
Pierre Villars
Material Phases Data System (MPDS), Switzerland
Abstract
The aim of the PAULING FILE (http://paulingfile.com) is to give easy access to large amounts of different kinds of critically analyzed experimental materials data from the world literature, and by this propose a general overview on crystalline inorganic substances, offering possibilities to reveal yet undiscovered patterns among materials data and facilitate a sensible and efficient search for new crystalline inorganic substances (materials) with tailored properties. Hereby the Materials Platform for Data Science (also known as MPDS, https://mpds.io) will be introduced. This is a newly developed web-platform, presenting on-line all the parts of the PAULING FILE data. It contains the data for over 400'000 crystal structures, for nearly 70'000 phase diagrams and nearly 700'000 physical property entries. About 300'000 carefully selected scientific publications in materials science, chemistry, and physics serve as an origin for these data. All these data are available in the browser-based graphical user interface (called MPDS GUI). Nearly 80% of these data can be also requested remotely (via the so called MPDS API) in a developer-friendly format, ready for any external modern data-intensive applications. In combination with different data mining and knowledge discovery techniques we will demonstrate that the PAULING FILE provides examples of holistic views of inorganic crystalline substances, confirming that “the whole is greater than the sum of its parts”.
DOI: 10.12110/firstfmge.20171121.402
PhD, Institute for Crystallography, Swiss Federal Institute of Technology ETH-Zurich, Switzerland, 1981 (Master and Bachelor in materials science, ETH-Zurich, Switzerland; Bachelor in chemical engineering, TW Winterthur, Switzerland). Editor of CRYSTMET (CISTI, NRCC, Canada) from 1988 to 1995. Editor or co-editor of Pearson's Handbook of Crystallographic Data for Intermetallic Phases (first, second and desk edition), Atlas of Crystal Structure Types for Intermetallic Phases ,Handbooks of Ternary Alloy Phase Diagrams, Landolt-Börnstein Handbooks - Crystal Structures of Inorganic Compounds, Handbooks of Inorganic Substances, and Handbooks of Inorganic Substances Bibliography, in total 60 volumes (over 100’000 pages). Co-author of over 100 scientific publications. Formerly research scientist at the Institute of Solid State Physics, ETH-Zurich, Switzerland, visiting research associate professor at the University of Waterloo, Canada, and visiting scientist at the National Research Council of Canada, Chemistry Division. Co-designed the PAULING FILE project and editor-in-chief of the PAULING FILE database since its launch in 1995; director of the company Material Phases Data System (MPDS) and co-copyright owner of the PAULING FILE with NIMS (Japan). Born in 1949 (Switzerland).