Global mapping of structures and properties of crystal materials
Understanding material 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 Material Projec...
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Zusammenfassung: | Understanding material 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 Material 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 materials 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
are available at https://github.com/usccolumbia/matglobalmapping |
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DOI: | 10.48550/arxiv.2302.06486 |