Global Mapping of Structures and Properties of Crystal Materials
- PMID: 37310214
- DOI: 10.1021/acs.jcim.3c00224
Global Mapping of Structures and Properties of Crystal Materials
Abstract
Understanding materials' composition-structure-function relationships is of critical importance for the design and discovery of novel functional materials. While most such studies focus on individual materials, we conducted a global mapping study of all known materials deposited in the Materials Project database to investigate their distributions in the space of a set of seven compositional, structural, physical, and neural latent descriptors. These two-dimensional materials maps along with their density maps allow us to illustrate the distribution of the patterns and clusters of different shapes, which indicates the propensity of these materials and the tinkering history of existing materials. We then overlap the material properties such as composition prototypes and piezoelectric properties over the background material maps to study the relationships of how material compositions and structures affect their physical properties. We also use these maps to study the spatial distributions of properties of known inorganic materials, in particular those of local vicinities in structural space such as structural density and functional diversity. These maps provide a uniquely comprehensive overview of materials and space and thus reveal previously undescribed fundamental properties. Our methodology can be easily extended by other researchers to generate their own global material maps with different background maps and overlap properties for both distribution understanding and cluster-based new material discovery. The source code for feature generation and generated maps is available at https://github.com/usccolumbia/matglobalmapping.
Similar articles
-
Maps of protein structure space reveal a fundamental relationship between protein structure and function.Proc Natl Acad Sci U S A. 2011 Jul 26;108(30):12301-6. doi: 10.1073/pnas.1102727108. Epub 2011 Jul 7. Proc Natl Acad Sci U S A. 2011. PMID: 21737750 Free PMC article.
-
Folic acid supplementation and malaria susceptibility and severity among people taking antifolate antimalarial drugs in endemic areas.Cochrane Database Syst Rev. 2022 Feb 1;2(2022):CD014217. doi: 10.1002/14651858.CD014217. Cochrane Database Syst Rev. 2022. PMID: 36321557 Free PMC article.
-
A look inside the black box: Using graph-theoretical descriptors to interpret a Continuous-Filter Convolutional Neural Network (CF-CNN) trained on the global and local minimum energy structures of neutral water clusters.J Chem Phys. 2020 Jul 14;153(2):024302. doi: 10.1063/5.0009933. J Chem Phys. 2020. PMID: 32668919
-
Energy-Structure-Function Maps: Cartography for Materials Discovery.Adv Mater. 2018 Sep;30(37):e1704944. doi: 10.1002/adma.201704944. Epub 2017 Dec 4. Adv Mater. 2018. PMID: 29205536 Review.
-
In Situ/Operando X-ray Spectroscopies for Advanced Investigation of Energy Materials.Chemistry. 2018 Dec 10;24(69):18356-18373. doi: 10.1002/chem.201803936. Epub 2018 Nov 15. Chemistry. 2018. PMID: 30300939 Review.
Publication types
LinkOut - more resources
Full Text Sources
