MACSMIN 2025: Mathematics and Computer Science for Materials Innovation
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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: 8-12 September 2025 in a hybrid form in the Materials Innovation Factory, Liverpool, UK.
- MACSMIN 2025 is a satellite of the 35th European Crystallographic Meeting, Poznan, Poland.
- Conference organizers : Vitaliy's Data Science group including Olga Anosova, Dan Widdowson, Will Jeffcott, Yury Elkin, and Jonathan (Teddy) McManus. To participate for free, please e-mail.
- See the invited speakers. Tutorials will be given on latest advances in Geometric Data Science for crystals (Daniel Widdowson), proteins (Olga Anosova), and general molecules (Yury Elkin).
- We plan 8-10 September in person with a conference dinner and 11-12 September on zoom.
- All talks will be aimed for a broad audience of scientists including PhD students and postdocs.
- The conference is funded by the LMS through the network Applied Geometry and Topology.
- Travel information for Liverpool (UK): venue, accommodation, trains, and flights.
- The regular MIF++ seminar is a continuous version of the annual MACSMIN.
- Past meetings of the MACSMIN series: 2024, 2023, 2022, 2021, 2020.
Invited speakers (in the alphabetical order, exact times will be fixed in July)
- Simon Billinge (Columbia University, US)
- Alex Chernatynsky (Missouri University of Science and Technology, US)
- Title. A symmetry-oriented crystal structure prediction method for crystals with rigid bodies.
- Abstract. We have developed an efficient crystal structure prediction (CSP) method for desired chemical compositions, specifically suited for compounds featuring recurring molecules or rigid bodies. We applied this method to two metal chalcogenides: Li3PS4 and Na6Ge2Se6, treating PS4 as a tetrahedral rigid body and Ge2Se6 as an ethane-like dimer rigid body. Initial trials not only identified the experimentally observed structures of these compounds but also uncovered several novel phases, including a new stannite-type Li3PS4 structure and a potential stable structure for Na6Ge2Se6 that exhibits significantly lower energy than the observed phase, as evaluated by density functional theory calculations. We compared our results with those obtained using USPEX, a popular CSP package leveraging genetic algorithms. Both methods predicted the same lowest energy structures in both compounds. However, our method demonstrated better performance in predicting metastable structures. The method is implemented with Python code which is available at https://github.com/ColdSnaap/sgrcsp.git.
- Andrea Daru (University of Chicago, US)
- Title. Symmetry is the key to the design of reticular frameworks.
- Abstract. De novo prediction of reticular framework structures is a challenging task for chemists and materials scientists. Herein, a computational workflow that predicts a list of possible reticular frameworks based on only the connectivity and symmetry of node and linker building blocks is presented. This list is ranked based on the occurrence of topologies in known structures, thus providing a manageable number of structures that can be optimized using density functional theory, and inform future experiments. This workflow is broadly applicable, correctly predicts known reticular materials, and furthermore identifies novel unknown phases for some systems. This workflow is available online at https://rationaldesign.pythonanywhere.com.
- Graeme Day (University of Southampton, UK)
- Mike Glazer (Oxford University, UK)
- Title. Perovskite structures – a personal journey.
- Abstract. Perovskites are some of the most important crystalline materials because of their vast range of variations and properties. In this talk I shall review the history of structure determination and phase transitions of perovskite materials. This begins in the early 1940's, a time when there were hardly any publications on these materials and when perovskites such as barium titanate were considered to be strategic materials for the war effort. Since then, the amount of interest in the structures of perovskites and their related materials has become stratospheric, so much so that it is now impossible to keep up with the literature. It is clear that there is still a considerable future for research into these important structures, as new variations based on the crystal structures, and therefore their physical properties, are still being made.
- Sergei Grudinin (Grenoble Alpes University, France)
- Jason Hattrick-Simpers (University of Toronto, Canada)
- Thérèse Malliavin (Insitut Pasteur, France)
- Greg McColm (University of South Florida, US)
- Peter Olver (University of Minnesota, US)
- Janos Pach (Rényi Institute of Mathematics, Hungary)
- Fabio Pietrucci (Sorbonne Université, France)
- Marjorie Senechal (Smith College, US)
- Xiaocheng Shang (University of Birmingham, UK)
- Title. Accurate and efficient numerical methods for molecular and particle simulation using adaptive thermostats.
- Abstract. I will discuss how we can use the so-called adaptive thermostats, which rely on a negative feedback loop, to develop accurate and efficient numerical methods for molecular and particle simulations, focusing on applications at mesoscales.
- Isaac Sugden (Cambridge Crystallographic Data Centre, UK)
Travel information: venue, accommodation, trains, and flights
- All talks in person will be in the ground floor boardroom in the Materials Innovation Factory (MIF), Liverpool, UK. 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.
- If you contact us in advance, we can help with booking hotels. One option is the Liner hotel in a quiet street close to the Liverpool Lime Street main rail station. Explore other good hotels and attractions on the website visit Liverpool.
- 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.
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