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

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.

• Dates : 5-9 September 2022 in a hybrid form at Liverpool Materials Innovation Factory, UK.
• Conference organizers : Vitaliy Kurlin, Mois Aroyo. To register for free, e-mail Vitaliy Kurlin.
• All talks will be aimed for a broad audience of scientists, see the current program.
• Scientific description and past meetings : MACSMIN 2021, MACSMIN 2020.
• Travel information : venue, accommodation, trains, flights.
• Proceedings in the special issue of Acta Cryst A.

People from left to right: Jakub Malinowski, Daniel Widdowson, Cameron Hargreaves, Judith Clymo, Wolfgang Hornfeck, Hans Grimmer, Bartosz Naskręcki, Philip Smith, Gemma de la Flor, Jonathan Balasingham.

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

• All abstracts are in the current program (pdf last updated on 4th September). All talks will be streamed via zoom.
• Invited speakers : Larry Andrews, Hans Grimmer, Nicholas Kotov, Jens Marklof, Marjorie Senechal, Bernd Souvignier.
• Because of Covid, we ran the hybrid conference at the Materials Innovation Factory (MIF), University of Liverpool (UK) with a modest budget to cover accommodation and possibly travel for some participants and our collaborators.
• Mini-courses (3-hour tutorials, sometimes with hands-on demonstrations):
  Some views on lattices by Bernd Souvignier (Radboud University, Netherlands)
  Geometric Data Science by Vitaliy Kurlin and colleagues from the Data Science group (Liverpool MIF).
  Bilbao Crystallographic Server by Mois Aroyo (‪Spain), Gemma de la Flor (Germany), and Emre S. Tasci (Turkey).
• Monday 5th September
  12.00-12.45 registration and welcome lunch in the MIF
  12.45-13.00 opening remarks for the 3rd conference MACSMIN
  13.00-13.50 Bernd Souvignier (Radboud University, Netherlands)
  Some views on lattices. Part 1. Fundamental properties and prominent examples. Video (58 min).
  14.00-14.50 Bernd Souvignier (Radboud University, Netherlands)
  Some views on lattices. Part 2. Lattice reduction and related questions. Video (48 min).
  15.30-16.20 Hans Grimmer (Paul Scherrer Institut, Switzerland)
  Title. Crystal lattices: Buerger bases, limiting cases of Bravais types, Niggli bases. Slides (pdf).
  16.30-17.20 Larry Andrews by zoom (Ronin Institute, US)
  Title. Measuring Lattices. Slides (pdf). Video (40 min).
  17.30-18.30 reception with the poster session in the MIF
• Tuesday 6th September
  12.15-13.00 sandwich/buffet lunch in the MIF for participants
  13.00-13.50 Vitaliy Kurlin (Materials Innovation Factory, Liverpool, UK)
  Title. Geometric Data Science for continuous crystallography. Video (53 min).
  14.00-14.50 Matt Bright (Materials Innovation Factory, Liverpool, UK)
  Title. Calculating 2-dimensional lattice invariants. Video (49 min).
  15.30-16.20 Dan Widdowson (Materials Innovation Factory, Liverpool, UK)
  Title. Generically complete isometry invariants of periodic crystals. Video (40 min).
  16.30-17.20 Jens Marklof (University of Bristol, UK)
  Title. Random lattices and their applications. Video (40 min).
  18.00-20.30 dinner at the Liner hotel (Lord Nelson Street, Liverpool L3 5QB)
• Wednesday 7th September
  11.45-12.45 lunch in the VGM cafe for external participants
  13.00-13.30 Mois Aroyo by zoom (‪University of the Basque Country, Spain)
  Mini-course on the Bilbao Crystallographic Server. Part 1. Introduction. Video (34 min) Slides and Data
  13.40-14.40 Gemma de la Flor (Karlsruher Institut für Technologie, Germany)
  Part 2. Comparison of structures by the Bilbao Crystallographic Server. Video (46 min) Slides and Data
  14.50-15.50 Emre S. Tasci by zoom (Hacettepe University, Turkey)
  Part 3. Comparison of crystal structures connected via group-subgroup relations. Video (60 min) Slides and Data
  16.10-17.00 Bernd Souvignier (Radboud University, Netherlands)
  Some views on lattices. Part 3. Determining similarity between lattices. Video (58 min).
  17.10-17.30 5-min spotlight talks on posters:
  Jakub Malinowski. SageMath package for finding growth functions of a periodic tessellation.
  Jonathan Balasingham. A Transformer-based Approach for Crystal Property Prediction.
  17.30-18.30 reception with the poster session in the MIF
• Thursday 8th September
  12.15-13.00 sandwich/buffet lunch in the MIF for participants
  13.00-13.50 Sergey Pozdnyakov by zoom (EPFL Laboratory of Computational Science and Modelling, Switzerland)
  Title. Incompleteness of atomic-structure representations, and its implications for crystal structure matching.
  14.00-14.50 Bartosz Naskręcki (Adam Mickiewicz University, Poznan, Poland)
  Title. Topological and combinatorial methods in crystallography. Video (46 min).
  15.30-16.20 Greg McColm by zoom (University of South Florida, US)
  Title. Realizations of Crystal Nets. Video (38 min).
  16.30-17.20 Wolfgang Hornfeck (Institute of Physics of the Czech Academy of Sciences, Prague)
  Title. On the combinatorics of Wyckoff sequences. Video (33 min).
  18.00-20.30 dinner at the Elif restaurant (33 Bold street, Liverpool L1 4DN)
• Friday 9th September
  12.00-13.00 sandwich/buffet lunch in the MIF for external participants
  13.00-13.50 Ryoko Tomiyasu by zoom (Kyushu University, Japan)
  Title. Reduction theory for unit-cell parameters containing observation errors.
  14.00-14.50 Marjorie Senechal by zoom (Smith College, US)
  Title. Three-dimensional Parallelolehdra. Old and new. Video (50 min). Slides (ppt)
  15.00-15.50 Alexey Garber by zoom (The University of Texas Rio Grande Valley, US)
  Title. Four- and five-dimensional parallelohedra and where to find them. Video (50 min).
  16.00-16.50 Nicholas Kotov (University of Michigan, US)
  Title. Complexity and Chirality of Nanoscale Materials
• The meeting is joint with the Applied Algebraic Topology network funded by the London Mathematical Society and is also partially supported by the EPSRC grant "Application-driven Topological Data Analysis" (joint with the University of Oxford).
• The MIF will host the symposium of the Leverhulme Research Centre for Functional Materials Design on 21-23 September.

Travel information : venue, accommodation, trains, flights

• All talks will be in the ground floor boardroom in the Materials Innovation Factory (MIF) at the University of Liverpool. Address : 51 Oxford street, building 807 in the grid cell F5 on the campus map. The building has a secure entrance, so we will let the reception know about MACSMIN participants. The MIF is 15 min on foot from the Liverpool Lime Street station.
• We usually book accommodation in the Liner hotel in a quiet street close to the Liverpool Lime Street main train station. There are many other good hotels and attractions: visit Liverpool. The conference dinner is planned in the Liner hotel.
• The city has the Liverpool John Lennon airport with convenient buses to the centre. The larger Manchester airport has the train station with direct 90-min trains to the Liverpool Lime Street station. Check flights to nearby airports at Skyscanner.

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).