International school “ToposPro & 13th USPEX Workshop”: the outcomes 
27 June 2017

20170624-01The International school “ToposPro & 13th USPEX Workshop” conducted on June 16-20, 2017 in Shanghai has concluded its work. The school provided the participants with a unique opportunity to become familiar with the two advanced software packages being currently applied in materials science.

The Center for High Pressure Science & Technology Advanced Research (HPSTAR) hosted the school. The school program comprised two modules. The first module was focused on the operating peculiarities of ToposPro software package, and the second one was dedicated to USPEX algorithms.

It should be emphasized that the school was the most numerous school on ToposPro. It attracted 98 students, PhD students and young researchers from China, Russia, Germany, Ethiopia, Morocco, India, Saudi Arabia, USA, South Korea and Switzerland.

The director of SCTMS Prof. Vladislav Blatov introduced the participants to the methods, software package and databases for crystallochemical analysis being developed by SCTMS team. SCTMS researchers develop combined application of topological method and evolutionary algorithm of crystal structures’ prediction employed in USPEX. Such approach provides brand new opportunities for the analysis and prediction of materials. Prof. Blatov jointly with a senior researcher of SCTMS Dr. Eugeny Alexandrov conducted a series of workshops on these methods: “Visualization of 0D, 1D, 2D and 3D structures”, “Methods of simplification of crystal structures”, “Topological identification of nets. Working with the TTD collection and SCTMS Online Services”, “Analysis of inorganic compounds (ionic, intermetallic, zeolites, fast-ion conductors) with topological methods”, “Analysis of molecular crystals and metal-organic frameworks with topological methods”, “Combining topological and modeling (DFT, MD) methods”, “Data mining and knowledge databases in crystal chemistry and materials science”.

“During practical exercises the participants asked a lot of questions, - says Eugeny Alexandrov, - It was a pleasure to see how actively the participants worked on structure analysis case studies”.

The second module of the school was dedicated to prediction of crystal structures with USPEX codes and algorithms. Under supervision of Prof. Artem Oganov (Skolkovo Institute of Science and Technology) the participants studied the following issues: “Phase transformations and formation of new compounds under pressure”, "Crystal structure prediction and the USPEX code", “Structure prediction in low dimensions, under constraints etc”, “Structure prediction for surfaces and 2D-crystals”.

“This year we made a decision to hold the International ToposPro School jointly with the 13th USPEX Workshop in China, - Prof. Vladislav Blatov comments. – Thus, we continued our international academic activities on ToposPro and, at the same time, enabled the participants to master and compare the advanced approaches in materials science in the complex. USPEX, apparently, is the most powerful computer tool for search for new materials. However, it is not free from shortcomings. We will be able to overcome them integrating USPEX with the approach we employed in ToposPro. Preliminary researches have already proved the effectiveness of the integrated system. That is why we decided to hold the joint school on our methods. I think the school was very successful. The participants obtained a valuable complex of theoretical knowledge and practical skills on combined application of USPEX and ToposPro. We’re planning our further joint activities on promotion of our ideas among chemists and material scientists. Not least importantly that we have already discussed prospects of our scientific cooperation and strategies for our software packages’ integration”.

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