北京高压科学研究中心
Center for High Pressure Science &Technology Advanced Research

Workshop

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.

Agenda:

Jun.16 Friday

8:30-9:00

Registration-HPSTAR F1

9:00-9:15

Welcome ToposPro

9:15-10:45

V.A. Blatov, Lecture Methods, software, datebases, and expert systems for crystallochemical analysis”

10:45-11:00

Tea break

11:00-12:30

V.A.Blatov, E.V. Alexandrov, Exercises “Visualization of 0D, 1D, 2D and 3D structures

12:30-14:00

LUNCH

14:00-15:30

V.A. Blatov, E.V. Alexandrov, Exercises “Methods of simplification of crystal structures”

15:30-15:45

Tea break

15:45-17:15

V.A. Blatov, E.V. Alexandrov, Exercises “Topological identification of nets. Working with the TTD collection and SCTMS Online Services”

17:15-18:00

Q&A

Jun.17 Saturday

9:00-10:30

V.A. Blatov, E.V. Alexandrov, Exercises “Analysis of inorganic compounds (ionic, intermetallic, zeolites, fast-ion conductors) with topological methods

10:30-10:45

Tea break

10:45-12:15

V.A. Blatov, E.V. Alexandrov, Exercises “Analysis of molecular crystals and metal-organic frameworks with topological methods

12:15-14:00

LUNCH

14:00-15:30

V.A. Blatov, E.V. Alexandrov, Exercises “Combining topological and modeling (DFT, MD) methods

15:30-15:45

Tea break

15:45-17:15

V.A. Blatov, E.V. Alexandrov, Exercises “Data mining and knowledge databases in crystal chemistry and materials science

17:15-18:00

Q&A, Summary and Conclusions

Jun. 19 Monday

9:00-9:15

Welcome 13th USPEX workshop – Bin Chen, Yanling Li, Artem R. Oganov

9:15-10:15

Ho-Kwang Mao “Phase transformations and formation of new compounds under pressure”

10:15-11:00

Artem R. Oganov "Crystal structure prediction and the USPEX code"

11:00-11:15

Tea break

11:15-12:00

Yanling Li TBA

12:00-12:45

Qiang Zhu “Structure prediction in low dimensions, under constraints etc”

12:45-14:30

LUNCH

14:30-14:45

Xiang-Feng Zhou “Structure prediction for surfaces and 2D-crystals”

14:45-15:00

Duckyoung Kim TBA

15:00-16:30

TUTORIAL 1 : Installation party: first steps with USPEX (Qiang Zhu, Artem Samtsevich)

16:30-19:00

TUTORIAL 2: Predicting high-pressure phases with USPEX (Artem R. Oganov, Qiang Zhu)

19:00

DINNER

Jun.20 Tuesday

9:00-10:00

Artem R. Oganov "Novel methods in the USPEX code"

10:00-10:30

Junjie Wang TBA

10:45-11:00

Tea break and Group photo

11:00-11:30

Congwei Xie “Select applications of the USPEX code”

11:30-12:00

Artem Samtsevich “Predicting phase transition mechanisms”

12:00-12:30

Short talks of users, oral posters

12:30-14:30

LUNCH

14:30-16:00

TUTORIAL 3: Variable-composition structure prediction (Artem R. Oganov)

16:00-17:30

TUTORIAL 4: Surfaces and nanoparticles (Xiang-Feng Zhou)

17:30-19:00

TUTORIAL 5: Evolutionary metadynamics (Artem R. Oganov) and variable-cell nudged elastic band method (Artem Samtsevich)

Transportation Information:

  1. By Taxi:

A taxi from Pudonng International Airport to HPSTAR will take about 30 minutes; the fee is around ¥100.

  1. By Metro:

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.

Hotel Information:

Hotel Name

Address

Contact Phone

Price
(breakfast included)

Note

Mercure

No.1500,Keyuan Rd.(near Zhangheng Rd.),Pudong, Shanghai

+86 21 61651111

¥518.00

Recommended

(booking via HPSTAR)

Jinjiang

No.800,Huatuo Rd.(near Zhangheng Rd.),Pudong,Shanghai

+86 21-61639688

¥294,00

 

ZTE

No.866,Keyuan Rd.(near Middle Gaoke Rd.), Pudong,Shanghai

+86 21 51333907

¥668.00

 

If you are intersted in this workshop, please send your CV to uspex.register@hpstar.ac.cn to apply. Thank you!

Partnerships: