ToposPro & 13th USPEX Workshop
Date: Jun.16-17, Jun.19-20, 2017
Place: HPSTAR, Auditorium 410, Bldg. 6, 1690 Cailun Rd., Pudong Shanghai, China.
Abstract of ToposPro:
ToposPro is a program package for comprehensive analysis of geometrical and topological properties of periodic structures (crystals, networks, tilings). ToposPro was tailored to process large samples of crystallographic data and to find correlations between structure parameters. The ToposPro software includes Database Management System and a number of applied programs and procedures, many of which realize unique algorithms of crystal structure analysis. The ToposPro Topological Collections contain a large set of databases on geometrical and topological properties of atoms, molecules, structural units, periodic networks, tilings, entanglements, and other finite and infinite crystal architectures. With ToposPro you may explore any kind of crystal structure and solve many important tasks of crystal chemistry, structural chemistry, and materals science.
Abstract of USPEX:
Crystal structure prediction has become a powerful tool for designing new materials "in silico", thus replacing the traditional Edisonian trial-and-error approach with design by artificial intelligence. It is also a major instrument for discovering new phenomena at extreme conditions. Crystal structure prediction should thus be an everyday tool at the hands of nearly every computational materials scientist. A major advancement in this field happened with the development of the evolutionary algorithm USPEX for crystal structure prediction, which has led to a number of important findings (for details see http://uspex-team.org). This proved to be a very efficient and reliable method, and the USPEX code, freely distributed to academic scientists, is currently used by over 3500 researchers worldwide (and this number is growing rapidly). In addition to evolutionary crystal structure prediction, USPEX code features many other techniques, such as random sampling, metadynamics, minima hopping, particle swarm optimization, variable-cell nudged elastic band, and transition path sampling. USPEX is the most widely used crystal structure prediction code, and there is a need to train new users through hands-on tutorials and workshops. Until now, 12 USPEX workshops have been organized in France, China, Italy, USA, Canada, India, and Switzerland. Through a regular series of such pedagogical events we aim to train a new generation of users and developers of crystal structure prediction techniques.
V.A. Blatov, Lecture “Methods, software, datebases, and expert systems for crystallochemical analysis”
V.A.Blatov, E.V. Alexandrov, Exercises “Visualization of 0D, 1D, 2D and 3D structures”
V.A. Blatov, E.V. Alexandrov, Exercises “Methods of simplification of crystal structures”
V.A. Blatov, E.V. Alexandrov, Exercises “Topological identification of nets. Working with the TTD collection and SCTMS Online Services”
V.A. Blatov, E.V. Alexandrov, Exercises “Analysis of inorganic compounds (ionic, intermetallic, zeolites, fast-ion conductors) with topological methods”
V.A. Blatov, E.V. Alexandrov, Exercises “Analysis of molecular crystals and metal-organic frameworks with topological methods”
V.A. Blatov, E.V. Alexandrov, Exercises “Combining topological and modeling (DFT, MD) methods”
V.A. Blatov, E.V. Alexandrov, Exercises “Data mining and knowledge databases in crystal chemistry and materials science”
Q&A, Summary and Conclusions
Jun. 19 Monday
Welcome 13th USPEX workshop – Bin Chen, Yanling Li, Artem R. Oganov
Ho-Kwang Mao “Phase transformations and formation of new compounds under pressure”
Artem R. Oganov "Crystal structure prediction and the USPEX code"
Yanling Li TBA
Qiang Zhu “Structure prediction in low dimensions, under constraints etc”
Xiang-Feng Zhou “Structure prediction for surfaces and 2D-crystals”
Duckyoung Kim TBA
TUTORIAL 1 : Installation party: first steps with USPEX (Qiang Zhu, Artem Samtsevich)
TUTORIAL 2: Predicting high-pressure phases with USPEX (Artem R. Oganov, Qiang Zhu)
Artem R. Oganov "Novel methods in the USPEX code"
Junjie Wang TBA
Tea break and Group photo
Congwei Xie “Select applications of the USPEX code”
Artem Samtsevich “Predicting phase transition mechanisms”
Short talks of users, oral posters
TUTORIAL 3: Variable-composition structure prediction (Artem R. Oganov)
TUTORIAL 4: Surfaces and nanoparticles (Xiang-Feng Zhou)
TUTORIAL 5: Evolutionary metadynamics (Artem R. Oganov) and variable-cell nudged elastic band method (Artem Samtsevich)
A taxi from Pudonng International Airport to HPSTAR will take about 30 minutes; the fee is around ¥100.
Take Metro Line 2 at Pudong International Airport to Zhangjiang High Tech Park and then take a taxi to HPSTAR. It will take about 1 hour and the fee is around ¥20.
No.1500,Keyuan Rd.(near Zhangheng Rd.),Pudong, Shanghai
+86 21 61651111
(booking via HPSTAR)
No.800,Huatuo Rd.(near Zhangheng Rd.),Pudong,Shanghai
No.866,Keyuan Rd.(near Middle Gaoke Rd.), Pudong,Shanghai
+86 21 51333907
If you are intersted in this workshop, please send your CV to email@example.com to apply. Thank you!