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Kristallstruktur_Komplexität_ChemRxiv_01102020.pdf (518.02 kB)

crystIT: Complexity and Configurational Entropy of Crystal Structures via Information Theory

preprint
submitted on 01.10.2020 and posted on 05.10.2020 by Clemens Kaußler, Gregor Kieslich
The information content of a crystal structure as conceived by information theory has recently proved as an intriguing approach to calculate the complexity of a crystal structure within a consistent concept. Given the relatively young nature of the field, theory development is still at the core of on-going research efforts. In this work we provide an update to the current theory, improving the formulas that evaluation of crystal structures with partial occupancies as frequently found in disordered system is feasible. To encourage wider application and further theory development we incorporate the updated formulas in crystIT (crystal structure & Information Theory), an open-source python-based program that allows for calculating various complexity measures of crystal structures based on a standardized *.cif file.

History

Email Address of Submitting Author

Gregor.Kieslich@tum.de

Institution

Technical University of Munich

Country

Germany

ORCID For Submitting Author

0000-0003-2038-186X

Declaration of Conflict of Interest

No conflict of interest.

Version Notes

crystIT v0.1

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