Mathematics and Computer Science for Materials Innovation: Crystal Lattice Classifications, satellite of the 33rd European Crystallographic Meeting


MACSMIN logo   The MACSMIN logo includes the basic examples of the rock-salt cubic crystal, the benzene ring, and a blue wave containing a local maximum and a local minimum.

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Description of topics of interest (other related topics are welcome)

We will discuss the traditional [1] and newer approaches (see e.g. [2]) to classification and visualization of big datasets of lattices and crystals. The crucial problem in comparative crystal-chemical studies is a big number of possible structure descriptions of the same crystal structure obtained from different sources, laboratories, or external conditions [3].

The closely related question of continuously quantifying the similarity of periodic structures is motivated also by many nearly identical hypothetical crystals as slightly different approximations to the same local energy minima generated by the Crystal Structure Prediction tools [4].

Of special interest are topics related to methods of comparing periodic crystals by invariants of geometric structures, development, and application of computational techniques which will allow the comparison of massive datasets such as the Inorganic Crystal Structure Database and Cambridge Structural Database whose periodic crystal structures require more than 200 billion pairwise comparisons [5].

[1] Burzlaff et al. Chapter 3.1 Crystal Lattices in International Tables for Crystallography (2016). Volume A, Space-Group Symmetry, 6th ed., edited by M. I. Aroyo. Chichester: Wiley.
[2] Andrews et al. A space for lattice representation and clustering. Acta Cryst. A 75 (3). 593-599, 2019.
[3] Sacchi et al. Same or different - that is the question. CrystEngComm 22 (43), 7170-7185, 2020.
[4] Pulido et al. Functional materials discovery using energy-structure maps. Nature 543, 657-664, 2017.
[5] Widdowson et al. Average Minimum Distances of periodic point sets - foundational invariants for mapping all periodic crystals. MATCH Comm. Math. Comp. Chem. 87, 529-559, 2022.

Program of MACSMIN : Crystal Lattice Classifications in 2022

Travel information : venue, accommodation, trains, flights

Proceedings in the special issue of Acta Cryst A

IUCr Journals are planning a cross-journal special issue on crystal lattices in association with the ECM33 MACSMIN satellite on crystal lattice classifications. The deadline for submissions is 10 November 2022, feel free to get in touch.

The special issue will contain both research articles and tutorial-type articles. All articles should initially be submitted to Acta Crystallographica Section A using the link to the special issue provided at https://submission.iucr.org/submit/a.

The Guest Co-editors Mois Aroyo and Vitaliy Kurlin will assess each article in conjunction with the Editors for Acta Crystallographica Sections A and E, and the Teaching and Education Editors for the Journal of Applied Crystallography. Research articles will be considered for publication in Acta A, while the tutorial-type articles will be considered for publication in Acta E or the Journal of Applied Crystallography, and transferred to an appropriate Co-editor in that journal. Each article will then be peer-reviewed as normal. Once all the articles have been published, they will be collected together on a dedicated web page for the special issue as a whole.

Questions about submissions can be e-mailed to Nicola Ashcroft (na@iucr.org, Managing Editor, Acta Crystallographica Section A) or the Guest Co-editors Mois Aroyo (mois.aroyo@ehu.es) and Vitaliy Kurlin (vitaliy.kurlin@liverpool.ac.uk).