21st USPEX workshop. November 17-21, 2022
Isfahan University of Technology (IUT), Isfahan, Iran

The activity is a joint workshop with the USPEX team and the physics department of Isfahan University of Technology (IUT). This workshop aims to provide computational methods for discovering new materials and, ab initio predicting material properties. This program contains scientific lecture sessions in the morning and workshop sessions in the afternoon. The dominant part of the time of the workshops is devoted to teaching the USPEX code by the USPEX team. USPEX code is one of the most successful packages in predicting new material structures with specific properties, which works based on evolutionary algorithms. The scientific lectures would cover the following subjects:

• DFT and electronic structure
• Machine learning and Data science
• Computation of properties
• Magnetic materials
• Evolutionary algorithm and global optimization
• Materials discovery and design

Confirmed Invited Speakers:

• Prof. Artem Oganov, Skoltech, Russia
• Prof. Matthias Scheffler, Fritz-Haber Institute, Germany
• Dr. Sergey Levchenko, Skoltech, Russia
• Prof. Sandro Scandolo, ICTP, Italy
• Prof. Gustav Bihlmayer, Fritz-Haber Institute, Germany
• Prof. Stefano de Gironcoli, SISSA, Italy
• Dr. Zahed Allahyari, Skoltech, Russia

For additional information and registration please visit the official website.

Materials of the online course "Materials design and thermoelectric materials" that was held from the 3rd October to 8th November 2022.

20th workshop on crystal structure prediction with USPEX code. 17-19 November 2021
Skolkovo Insititute of Science and Technology, Moscow, Russia

Organizers:

• Prof. Artem R. Oganov
• Dr. Vladimir Baturin

USPEX 2021 poster

Crystal structure prediction recently emerged as a powerful approach to predict new materials. The ambitious goal to replace an Edisonian trial-and-error routine by the artificial intelligence has given rise to a number of approaches. Being also a powerful 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.

The evolutionary algorithm USPEX proved to be a very efficient and reliable method, and the USPEX code, based on it and freely distributed to academic scientists, is currently used by >7600 researchers worldwide and this number grows rapidly. We should note that in addition to the evolutionary structure prediction, USPEX code features many other techniques (random sampling, metadynamics, minima hopping, particle swarm optimization) and familiarity with this code will give solid background in many structure prediction techniques. This regular series of pedagogical events brings these topics to new generation of materials scientists.

This year our traditional workshop will be held in online format. The comprehensive lectures on the theoretical foundations of materials science and reports of the bleeding edge discoveries in our field will be followed by detailed tutorials from the developers of the USPEX code.

Practical Details:

• Language: English
• Program can be found here

For additional information and requests please address Alice Isaeva: a.isaeva@skoltech.ru

For more details: https://uspexschool2021.skoltech.ru/.

Supported by the Russian Scientific Foundation grant No. 19072-30043 “Computational materials design laboratory” Organized by Skoltech and GEOKHI (Institute of Geochemistry, Russian Academy of Sciences)

19th USPEX workshop on crystal structure prediction with USPEX code. 11-13 November 2020
Skolkovo Insititute of Science and Technology, Moscow, Russia

Organizers:

• Prof. Artem R. Oganov
• Dr. Vladimir Baturin

Crystal structure prediction has long remained a major unsolved problem in physical sciences. A number of approaches have been formulated over years. Crystal structure prediction is 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 advance in this field happened with the development of the evolutionary algorithm USPEX for crystal structure prediction, which has led to a number of important discoveries. This proved to be a very efficient and reliable method, and the USPEX code, based on it and freely distributed to academic scientists, is currently used by over 6000 researchers worldwide and this number grows rapidly. We should note that in addition to the evolutionary structure prediction, USPEX code features many other techniques (random sampling, metadynamics, minima hopping, particle swarm optimization) and familiarity with this code will give solid background in many structure prediction techniques. Through a regular series of such pedagogical events we want to train a new generation of materials scientists.

This year our traditional workshop will be held in online format. The comprehensive lectures on the theoretical foundations of materials science and reports of the bleeding edge discoveries in our field will be followed by detailed tutorials from the developers of the USPEX code.

Look at the website for more details: https://uspexschool2020.skoltech.ru.

17th USPEX workshop is part of ICAMM Conference – International Conference on Advanced Materials Modelling, July 1-3, 2019, and VASP training school, June 26-29, 2019
Rennes, France

Organizers:

• Gilles Frapper (IC2MP, Poitiers U., France)
• Artem R. Oganov (Skolkovo Institute of Science and Technology, Moscow, Russia)
• Xavier Rocquefelte (ISCR, Rennes U., France)

Crystal structure prediction has long remained a major unsolved problem in physical sciences. A number of approaches have been formulated over years. Crystal structure prediction is 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.

USPEX, an (R)evolutionnary algorithm

A major advance in this field happened with the development of the evolutionary algorithm USPEX for crystal structure prediction, which has led to a number of important discoveries. This proved to be a very efficient and reliable method, and the USPEX code, based on it and freely distributed to academic scientists, is currently used by over 4200 researchers worldwide and this number grows rapidly. We should note that in addition to the evolutionary structure prediction, USPEX code features many other techniques (random sampling, metadynamics, minima hopping, particle swarm optimization) and familiarity with this code will give solid background in many structure prediction techniques. Through a regular series of such pedagogical events we want to train a new generation of materials scientists.

Hands-on tutorials: a practical approach to crystal structure search (CSP)

We have planned a 2-half-day workshop to practice USPEX. The workshop will introduce the participants to the major concepts of this field, and will focus deeply on USPEX code and the related tools. The participants will have an opportunity to perform their own simulations, analyze the results and discuss them with their peers.

Researchers with a proven experience in standard DFT and/or ab initio computations may participate in this tutorial. If you do not have any experience in DFT calculations, let have the opportunity to learn a periodic DFT code, during VASP training School, June 26 -29, at the same place (Rennes, france). Register now!

The participants will have detailed tutorials on structure prediction for crystals, surfaces and nanoparticles and the USPEX code and how to analyze the rich data provided by this method using specifically developed advanced tools (ie GDIS software). Program is coming soon, but one may have a look at previous USPEX workshops.
These tutorials will allow the students and researchers to tackle a range of problems from nano science, polymers and urface science, geosciences, crystallography, and materials sciences. There will be a plenty of time for discussions (20 minutes at the end of each talk, and informal discussions throughout the meeting).

Note that a contributed poster session at ICAMM and short scientific presentations will be organized, with ample space devoted to discussion.

Practical details:

• Registration fees: 50 € (2 lunches 4 and 5 july; coffee breaks; materials). All participants book their own travel tickets and hotel. We may suggest hotels and assist with reservation. We will also consult you on the French visa application.
• Language: English.

Registration: The number of seats is limited (40). To participate in the workshop, please send your CV to gilles.frapper@univ-poitiers.fr (registration deadline is april 15). We will select the most qualified applicants and invite them to the workshop. Knowledge of crystallography, solid state physics, theoretical chemistry, or materials science is mandatory. Nevertheless, for new researcher in DFT calculation, a VASP training School will be held in Rennes form june 26 to june 29, see ICAMM program.

• Detailed program could be found here
• Poster of the workshop, which could be distributed in your local institution, could be found at: coming soon!
• The workshop will be held at Rennes university and ENSCR (Bretagne, France). This will give you an opportunity to discover Rennes and around.
• ICAMM 2019, international Conference on Advanced Materials Modelling, is just before USPEX, july 1-3. You may have the opportunity to present your USPEX results or others topics as poster or oral communication.

Look at the website for more details: https://sites.google.com/view/dnnsm2019/welcome.

14-18 January 2019
Trieste, Italy

Organizers:

• Artem R. Oganov (Skolkovo Institute of Science and Technology, Moscow, Russia)
• A Laio (SISSA, Trieste, Italy)
• G. Desiraju (Indian Institute of Science, Bangalore, India)
• S. Scandolo (ICTP, Trieste, Italy)

Thanks to enormous progresses in computational power and in algorithm development, we are now closer to the possibility to predict the structure of a material from the simple knowledge of its composition. This Worshop will be dedicated to presenting and discussing the algorithms for in-silico crystal structure prediction that were developed in the last years, focusing in particular on the approaches based on molecular modeling. We find particularly appropriate holding this conference in 2019, the International Year of the Periodic Table, since crystal structure prediction is rooted in a deep knowledge of the properties of the atoms. The Workshop will be divided into two parts: the first three days will be dedicated to an advanced discussion of the latest developments in the field, and the last two days will be dedicated to handson tutorials with structure prediction methods in combination with electronic structure and atomistic methods. A Poster Session will also be organized during the Workshop.

The workshop program.

15th workshop on crystal structure prediction with USPEX code. 17-19 September 2018
Skolkovo Insititute of Science and Technology, Moscow, Russia

The workshop is organized by Prof. Artem R. Oganov, Prof. Qiang Zhu and Vladimir Baturin, and is funded by Skoltech and Academia Europaea (Hubert Curien Fund)

Crystal structure prediction has long remained a major unsolved problem in physical sciences. A number of approaches have been formulated over years. Crystal structure prediction is 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 advance in this field happened with the development of the evolutionary algorithm USPEX for crystal structure prediction, which has led to a number of important discoveries. This proved to be a very efficient and reliable method, and the USPEX code, based on it and freely distributed to academic scientists, is currently used by over 4200 researchers worldwide and this number grows rapidly. We should note that in addition to the evolutionary structure prediction, USPEX code features many other techniques (random sampling, metadynamics, minima hopping, particle swarm optimization) and familiarity with this code will give solid background in many structure prediction techniques. Through a regular series of such pedagogical events we want to train a new generation of materials scientists.

Practical details:

• Registration fees: none. All participants book their own travel tickets and hotel. We may suggest hotels and assist with reservation. We will also consult you on the Russian visa application.
• Language: English.
• Registration: The number of seats is limited. To participate in the workshop, please send your CV to This email address is being protected from spambots. You need JavaScript enabled to view it. (registration deadline is 1 August 2018). We will select the most qualified applicants and invite them to the workshop. Knowledge of crystallography, solid state physics, theoretical chemistry, or materials science is mandatory.
• Detailed program could be found at: (pdf)
• Poster of the workshop, which could be distributed in your local institution, could be found at: (png)

The workshop will be held at Skoltech, a new top-level international university located in Moscow. This will give you an opportunity to discover Moscow, one of the most breathtaking cities in the world, with incredible cultural heritage. For a glimpse of Moscow, see: Moscow aerial view.

WORKSHOP PRESENTATIONS AND GROUP PHOTO ARE AVAILABLE

Please, download the group photo and workshop presentations.

24-26 June 2018
Nankai University, Tianjin, China

Organizers:

• Xiang-Feng Zhou (Nankai University, China)
• Xiao Dong (Nankai University, China)
• Artem R. Oganov (Skolkovo Institute of Science and Technology, Moscow, Russia)

The workshop is organized under auspices of Academia Europaea. To participate in the workshop, please send your CV to: This email address is being protected from spambots. You need JavaScript enabled to view it. (registration deadline is 25 May 2018).

The workshop website is available at workshop website.

16-20 June 2017
HPSTAR, Pudong Shanghai, China

Organizers:

• Yanling Li (Jiangsu Normal University, China)
• DuckYoung Kim (HPSTAR, China)
• Vladislav A. Blatov (Samara State University, Russia)
• Artem R. Oganov (Skoltech/MIPT, Moscow, Russia; Stony Brook University, NY USA)

The joint ToposPro & 13th USPEX Workshops (13th Lyakhov school on Computational Materials Science) has been held in HPSTAR, Pudong Shanghai, China during 16-20 June 2017.

Dear friends, it was a great pleasure to host you in Pudong Shanghai, China!

For workshop program, practical details and registration, see you can visit the workshop website.

11-13 January 2017
University of Poitiers, France

Organizers:

• Gilles Frapper (University of Poitiers, France)
• Artem R. Oganov (Skoltech/MIPT, Moscow, Russia; Stony Brook University, NY USA)

The 12th USPEX Workshop (12th Lyakhov school on Computational Materials Science) was held in University of Poitiers, France during January 11-13, 2017. Workshop was organized by prof. Gilles Frapper.

Dear friends, it was a great pleasure to host you in Poitiers, France!

For workshop program and other details you can visit the workshop website.

June 5-9, 2016
Enrico Fermi Conference Center, Villa Monastero, Varenna, Italy

Organizers:

• Carlo Gatti (CNR ISTM, University of Milan)
• Davide Ceresoli (CNR ISTM, University of Milan)
• Artem R. Oganov (Skoltech, Russia; Stony Brook University, USA)

Dear Colleagues and Friends,
International Symposium on Material Design & the 11th USPEX Workshop (11th Lyakhov school on Computational Materials Science) has been hold in Villa Monastero, Varenna, Lake Como, Italy during June 5-9, 2016. Workshop was organized by Institute of Molecular Science and Technologies, National Research Council, Italy.

It was a great pleasure for us to host you in Italy!

Organizing Committee of USPEX workshop 2016

We are glad to present the conference booklet for you (pdf)

August 20-23, 2015
Beijing Computational Science Research Center, China

Organizers:

• Artem R. Oganov (Stony Brook University, USA)
• Yan-Ling Li (Jiangsu Normal University, China)
• Qing-Feng Zeng (Northwestern Polytechnical University, China)

International Symposium on Material Design & the 10th USPEX Workshop (10th Lyakhov school on Computational Materials Science) will be held in Beijing during August 20-23, 2015, which is co-organized by Northwestern Polytechnical University and Beijing Computational Science Research Center. We have great pleasure to invite you to attend this workshop and enjoy the academic tour in Beijing.

We are looking forward to hosting you in Beijing, China!

For more information about this workshop you can see the workshop website.

Registeration closed.

Supporting organizations:

• Northwestern Polytechnical University
• Beijing Computational Science Research Center
• Stony Brook University

For more information about this workshop click here.

See the full Workshop schedule

June 25-30, 2015
Poitiers University, France

Organizers:

• Gilles Frapper (Poitiers University, France; This email address is being protected from spambots. You need JavaScript enabled to view it.)
• Artem R. Oganov (Stony Brook University, USA; This email address is being protected from spambots. You need JavaScript enabled to view it.)

The 9th hands-on workshop (9th Lyakhov school on Computational Materials Science) on Crystal Structure Prediction and Materials Discovery with the USPEX code will take place in Poitiers University (France) on June 25-30, 2015 and organized by Prof. Gilles Frapper. Morning sessions will consist of lectures by developers and advanced users of USPEX and some key figures in this field, whereas afternoons will be dedicated to hands-on exercises. Participants will have an opportunity to solve problems related to their research and to present their work. The workshop will include an excursion to the Loire river (wine tasting, Fontevraud abbey, castles...) and to others historical places in and around Poitiers. For Midsummer day, The "Fete de la Musique" in Poitiers will celebrate the beginning of the workshop. For program and registration details, please see the workshop website.

Supporting organizations:

• Poitiers University
• Stony Brook University

More

January 20-24, 2015
The Department of Physics
School of Natural Sciences
Shiv Nadar University, India

Organizers:

• Priya Johari (Shiv Nadar University, India; This email address is being protected from spambots. You need JavaScript enabled to view it.)
• Artem R. Oganov (Stony Brook University, USA; This email address is being protected from spambots. You need JavaScript enabled to view it.)
• Sayed Faheem Naqvi (Anand International College of Engineering, Jaipur, India)

The 8th USPEX workshop (8th Lyakhov school on Computational Materials Science). The program will consist of theory lectures, hands-on tutorial sessions, and round table discussions. Morning theory lectures will focus on the nature of the crystal structure prediction problems, various ways to address them, theory of energy landscapes, applications of crystal structure prediction, problems related to low-dimensional systems (clusters, surfaces).

Registeration closed.

Supporting organizations:

• Shiv Nadar University
• Stony Brook University
• International Union of Crystallography

More

August 5, 2014
the International Crystallographic Congress
Montréal, Canada

Trainer

• Prof. Qiang Zhu

7th USPEX workshop (7th Lyakhov school on Computational Materials Science). This workshop aims at demonstrating the capabilities of and the different types of crystal structure prediction possible with the USPEX code, the most widely used tool in the field of crystal structure prediction. After reviewing the basic capabilities, we will have time to solve 1-2 problems brought in by the participants. Bring your own laptop!

Registeration closed.

Supporting organizations

• Stony Brook University
• International Union of Crystallography

January, 11-12, 2014
Northwestern Polytechnical University
Xi’an, China

Trainers

• Prof. Artem R. Oganov (Stony Brook University, USA)
• Prof. Qingfeng Zeng (Northwestern Polytechnical University, Xi'an, China)
• Dr. Dong Dong
• Congwei Xie
• Jin Zhang
• Junhui Peng

6th USPEX workshop (6th Lyakhov school on Computational Materials Science). On January 11-12, 2014, we will hold a training event at Northwestern Polytechnical University (NWPU, Xi’an, China). This will be held at the base of the USPEX Training Center of NWPU. Participants from all countries are welcome.

The total number of participants is limited to about 20, so please register early. Registration will close on 15 December 2013. To participate in the training, please email This email address is being protected from spambots. You need JavaScript enabled to view it., attaching your CV and publication list.

There is no registration fee, participants only cover their own hotel and living costs. 10 most qualified applicants will receive a grant to cover their housing and meals during the workshop, and can stay for free for a period of up to one week to learn USPEX deeper.

This training event will consist of mostly hands-on training. Participants are welcome to bring their own computational problems, which will be addressed during this training event.

Supporting organizations

• Stony Brook University
• Northwestern Polytechnical University

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

Organizers

• 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

December 10-15, 2012
Stony Brook University
Stony Brook, USA

Registeration closed.

Organizers

• Artem R. Oganov (Stony Brook University, USA)
• Andriy O. Lyakhov (Stony Brook University, USA)
• Gilles Frapper (Univeristy of Poitiers, France)
• Mario Valle (Swiss Supercomputer Centre, Manno, Switzerland)

Supporting organizations

• National Science Foundation (NSF)
• COMPRES (NSF)
• Stony Brook University (Offices of the Vice-President for Research,Provost, and College of Arts and Sciences)

October 22-26, 2012
CECAM-HQ-EPFL
Lausanne, Switzerland

Crystal structure prediction using the USPEX code.

Registeration closed.

More

August 2-6, 2011
Xi'an, China

Computational Discovery of New Materials and Mineral Phases: evolutionary structure prediction using the USPEX code.

Registeration closed.

Organizers

• Artem R. Oganov (Stony Brook University, USA)
• Laifei Cheng (Northwestern Polytechnical University, Xi'an, China)
• Qingfeng Zeng (Northwestern Polytechnical University, Xi'an, China)
• Tian Cui (Jilin University, Changchun, China)

Supporting organizations

• International Cooperation Office (Northwestern Polytechnical University, Xi'an, China)
• College of Arts & Sciences, Provost and Vice-President for Research (Stony Brook University, USA)
• National Key Laboratory for Thermostructure Composite Materials (Xi'an, China)
• Beijing Hongcam Software Technologies, Ltd. (Beijing, China)

Discovery of novel nanoparticles, surfaces and bulk materials: evolutionary structure prediction using the USPEX code

June 26 - July 1, 2011
Poitiers, France

Registration closed.

More