Toyota Motor Engineering & Manufacturing North America, Inc.

Zhiqian Chen

Debasish Banerjee

Chen Ling

Ying Zhang

Methods for representing crystal structure of inorganic materials in matrix form, and for quantitative comparison of multiple inorganic materials, can be employed to identify candidate materials with high potential to possess a desired property. Such methods can include conversion of an atomic coordinate set to a coordinate set for an anion only lattice, anion substitution, and unit cell re-scaling. Such methods can further include simulation of x-ray diffraction data for modified anion-only lattices, and generation of n&#xd7;2 matrices from the simulated diffraction data. Quantitative structural similarity values can be derived from the n&#xd7;2 matrices. The quantitative structural similarity values can be useful for structural categorization, as well as prediction of functional properties.

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Falls Church, VA, United States of America

Zhiqian Chen