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.
The simplified graph and the actual crystal structure (upper right) of spinel Co3O4.
Credit: Science China Press
In GT scheme, the researchers first simplify crystal structures into a graph, which only consists of vertices and edges, in which atoms are simplified as vertices and adjacent atoms with the actual chemical bonds are "connected" with edges.
If the topological connections in the simplified graphs between two structures are the isomorphic, the GT scheme will consider them as one structure. By using this method, automatic deduplication for big materials database is achieved for the first time, which identifies 626,772 unique structures from 865,458 original structures.
Moreover, the GT scheme has been modified to solve some advanced problems such as identifying highly distorted structures, distinguishing structures with strong similarity and classifying complex crystal structures in materials big data.
Compared with the traditional structure chemistry methods, the GT scheme can address these iusses much more easily, which enhances the efficiency and reliability of material identification.
By using this artificial intelligent technique, the researchers are trying to achieve high-throughput calculation, preparation and detection for the materials database. The GT scheme subverts the traditional material research methods and accelerates the development in material research field.
This work "Identify crystal structures by a new paradigm based on graph theory for building materials big data" has been published in SCIENCE CHINA Chemistry, and the paper is available online at: https:/
The authors thank Dr. Lin-Wang Wang from Lawrence Berkeley National Laboratory and Dr. Wenfei Fan from the University of Edinburgh for their helpful discussions. This work was supported by the National Key R&D Program of China (2016YFB0700600), the National Natural Science Foundation of China (21603007, 51672012), Soft Science Research Project of Guangdong Province (2017B030301013), and New Energy Materials Genome Preparation & Test Key-Laboratory Project of Shenzhen (ZDSYS201707281026184).
See the article: Mouyi Weng, Zhi Wang, Guoyu Qian, Yaokun Ye, Zhefeng Chen, Xin Chen, Shisheng Zheng, Feng Pan. Identify crystal structures by a new paradigm based on graph theory for building materials big data. Sci. China Chem., 2019, doi: 10.1007/s11426-019-9502-5
Feng Pan | EurekAlert!
Heat energy leaps through empty space, thanks to quantum weirdness
11.12.2019 | University of California - Berkeley
How light a foldable and long-lasting battery can be?
11.12.2019 | Pohang University of Science & Technology (POSTECH)
In a joint experimental and theoretical work performed at the Heidelberg Max Planck Institute for Nuclear Physics, an international team of physicists detected for the first time an orbital crossing in the highly charged ion Pr⁹⁺. Optical spectra were recorded employing an electron beam ion trap and analysed with the aid of atomic structure calculations. A proposed nHz-wide transition has been identified and its energy was determined with high precision. Theory predicts a very high sensitivity to new physics and extremely low susceptibility to external perturbations for this “clock line” making it a unique candidate for proposed precision studies.
Laser spectroscopy of neutral atoms and singly charged ions has reached astonishing precision by merit of a chain of technological advances during the past...
The ability to investigate the dynamics of single particle at the nano-scale and femtosecond level remained an unfathomed dream for years. It was not until the dawn of the 21st century that nanotechnology and femtoscience gradually merged together and the first ultrafast microscopy of individual quantum dots (QDs) and molecules was accomplished.
Ultrafast microscopy studies entirely rely on detecting nanoparticles or single molecules with luminescence techniques, which require efficient emitters to...
Graphene, a two-dimensional structure made of carbon, is a material with excellent mechanical, electronic and optical properties. However, it did not seem suitable for magnetic applications. Together with international partners, Empa researchers have now succeeded in synthesizing a unique nanographene predicted in the 1970s, which conclusively demonstrates that carbon in very specific forms has magnetic properties that could permit future spintronic applications. The results have just been published in the renowned journal Nature Nanotechnology.
Depending on the shape and orientation of their edges, graphene nanostructures (also known as nanographenes) can have very different properties – for example,...
Using a clever technique that causes unruly crystals of iron selenide to snap into alignment, Rice University physicists have drawn a detailed map that reveals...
University of Texas and MIT researchers create virtual UAVs that can predict vehicle health, enable autonomous decision-making
In the not too distant future, we can expect to see our skies filled with unmanned aerial vehicles (UAVs) delivering packages, maybe even people, from location...
03.12.2019 | Event News
15.11.2019 | Event News
15.11.2019 | Event News
11.12.2019 | Materials Sciences
11.12.2019 | Information Technology
11.12.2019 | Life Sciences