A new paradigm of material identification based on graph theory

phys.org | 2/26/2019 | Staff
donuzumaki (Posted by) Level 3
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Materials Genome Initiative (MGI) and National Materials Genome Project have been launched by American and Chinese government in the past decade. One of the major goals of these missions is to facilitate the identification of materials data to speed material discovery and development. Current methods are promising candidates to identify structures effectively, but have limited ability to deal with all structures accurately and automatically in the big materials database, because different material resources and various measurement error lead to variation of bond length and bond angle.

Feng Pan and his colleagues, from Peking Univerisy Shenzhen Graduate School, propose a new paradigm based on graph theory (GT scheme) to improve the efficiency and accuracy of material identification, which focuses on processing the "topological relationship" rather than the value of bond length and bond angle among different structures.

GT - Scheme - Researchers - Structures - Graph

In GT scheme, the researchers first simplify crystal structures into a graph, which only consists of vertices and edges, in which atoms are...
(Excerpt) Read more at: phys.org
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