Lyakhov school on Computational Materials Science

Evolutionary structure prediction using the USPEX code

August 3-8, 2013
Guilin University of Electronic Technology
Guilin, China

REGISTRATION: Registration is closed now.

  • Prof. Chaohao Hu (Guilin University of Electronic Technology)
  • Prof. Artem R. Oganov (Stony Brook University, USA)
  • Prof. Qingfeng Zeng (Northwestern Polytechnical University, Xi'an, China)
  • Prof. Tian Cui (Director of the State Key Lab for Superhard Materials, Jilin University, China)
Supporting organizations
  • Guilin University of Electronic Technology
  • Stony Brook University
  • Northwestern Polytechnical University
The Venue

The workshop was held at Guilin University of Electronic Technology. Guilin is famous for incredibly beautiful landscapes (considered the best in China), gentle and delightful climate, rich traditional culture of numerous ethnic minorities, and delicious cuisine.

Participants were located in the BAIYUE Hotel.


The Program

Participants will be given opportunity to present their own research with USPEX. Best works will be awarded with prizes. During the workshop, participants will have an opportunity to start their own projects with the help of the USPEX team.

  • August 3, 2013

  •   Arrival and registration

  • August 4, 2013

  •   Welcome: Prof. Lixian Sun (Director of School of Materials Science and Engineering, GUET)
      X. Chen "Computational nanoscience and materials of the future" (Coming soon)
      A.R.Oganov "Crystal structure prediction and the USPEX code" (Slides)
      Q. Zhu "Prediction of the structure of molecular crystals" (Slides)
      G. Frapper "From molecules to solids: chemical bonding and crystal structure prediction" (Slides)
    Tutorials: Prediction of high-pressure phases (A.R. Oganov)
    Molecular crystals (Q. Zhu)

  • August 5, 2013

  •   T. Cui "novel materials at high-pressure" (Slides)
      Q. Zhu "Variable-composition evolutionary structure prediction" (Slides)
      A.R. Oganov "Optimization of physical properties (Slides)"
      Q.F. Zeng "Computational discovery of novel dielectric materials" (Slides)
    Tutorials: Variable-composition structure predictions (G.R. Qian)
      Optimization of physical properties (A.R. Oganov)

  • August 6, 2013

  •   EXCURSION: Li river cruise from Guilin to Yangshuo county; Rafting along the Yulong river; Dinner at Gurong restaurant (Yangshuo county)

  • August 7, 2013

  •   A.F. Goncharov "Novel chemistry under pressure" (Slides)
      Q. Zhu "Predicting low dimensional systems" (Slides)
      C.H. Hu "Applications of the variable-composition structure prediction" (Slides)
      W.W.Zhang "New chemistry of simple compounds: Na-Cl system" (Coming soon)
    Y.L. Li "Novel chemistry of carbides at high pressure found by USPEX" (Slides)
    Q. Zhu. "Nanoparticles"
    Expert user talks.
    19:00 Chunji Roast Goose

  • August 8, 2013

  •   A.R. Oganov "Evolutionary metadynamics" (Slides)
      V. Blatov "Topological approaches in crystal structure prediction" (Slides)
    G.R. Qian "Methods for predicting phase transition mechanisms: VCNEB and TPS Method" (Slides)

Rationale and outline

Prediction of the atomic structure of matter is crucial for understanding the physics and chemistry of materials [1], yet until recently was thought to be impossible [2]. A series of recent methodological developments [3-7] helped to make this problem tractable and demonstrated numerous successes. This direction of research is creating a scientific and technological revolution in our times.

Among the existing methods, the most widely used one is the evolutionary algorithm USPEX [6,7], implemented in the same-name freely distributed code (http://han.ess.sunysb.edu/~USPEX). USPEX has outperformed other methods in a recent blind test of inorganic crystal structure prediction [1]. Today, the USPEX code is utilized by over 1400 researchers worldwide and is by far the widest-used code in the field of structure prediction and computational materials design.

Among its achievements are  the discovery of a transparent phase of sodium, partially ionic structure of boron, and a new superhard allotrope of carbon [8-10]. 

Fig. 1

Fig. 1. An example of an evolutionary simulation using USPEX [6] predicting this structure without any experimental information (a). USPEX and other approaches have been reviewed in a recent book edited by A.R. Oganov (b).

The workshop will consist of invited talks, detailed tutorials on structure prediction for crystals, surfaces and nanoparticles, and data analysis.


  1. Modern Methods of Crystal Structure Prediction. Wiley-VCH. Ed. Oganov A.R. (2010).
  2. Maddox J. (1988). Crystals from First Principles. Nature 335, 201.
  3. Schön J.C., Jansen M. (2001). Determination, prediction, and understanding of structures, using the energy landscapes of chemical systems - Part I. Z. Krist. 216, 307-325.
  4. Martonák R., Laio A., Parrinello M. (2003). Predicting crystal structures: The Parrinello-Rahman method revisited. Phys. Rev. Lett. 90, art. 075503.
  5. Goedecker S. (2004). Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems. J. Chem. Phys. 120, 9911-9917.
  6. Oganov A.R., Glass C.W. (2006). Crystal structure prediction using ab initio evolutionary techniques: principles and applications. J. Chem. Phys. 124, 244704.
  7. Lyakhov A.O., Oganov A.R., Valle M. (2010). How to predict very large and complex crystal structures. Comp. Phys. Comm. 181, 1623-1632.
  8. Oganov A.R., Chen J., Gatti C., Ma Y.-Z., Ma Y.-M., Glass C.W., Liu Z., Yu T., Kurakevych O.O., Solozhenko V.L. (2009). Ionic high-pressure form of elemental boron. Nature 457, 863-867.
  9. Ma Y., Eremets M.I., Oganov A.R., Xie Y., Trojan I., Medvedev S., Lyakhov A.O., Valle M., Prakapenka V. (2009). Transparent dense sodium. Nature 458, 182-185.
  10. Li Q., Ma Y., Oganov A.R., Wang H.B., Wang H., Xu Y., Cui T., Mao H.-K., Zou G. (2009). Superhard monoclinic polymorph of carbon. Phys. Rev. Lett. 102, 175506.
  11. Valle M. (2005). STM3: a chemistry visualization platform. Z. Krist. 220, 585-588.
  12. VASP http://cms.mpi.univie.ac.at/vasp/
  13. Quantum Espresso http://www.pwscf.org/ 
  14. SIESTA: http://www.icmab.es/siesta
  15. USPEX code: http://han.ess.sunysb.edu/USPEX.html - USPEX is the most widely employed tool for crystal structure prediction, used by over 1400 researchers worldwide

History and naming

We started USPEX workshops in 2011, and conducted four very successful workshops in different parts of the world (2011 - France and China, 2012 - Switzerland and USA). The Guilin workshop will be the 5th USPEX workshop. The 3rd and 4th workshops were largely/mostly organized by Prof. Andriy O. Lyakhov. Prof. Lyakhov was a talented young scientist, friend and pupil of A.R. Oganov, and became a Research Assistant Professor at the age of 28. He was the main developer of USPEX in 2008-2013 and had a phenomenal career ahead of him, but tragically passed away on January 3, 2013.

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