Several million chemical compounds are known, but with 118 chemical elements the number of compounds that are stable and could be synthesized is potentially much larger.

   The Workshop focuses on recent developments in the prediction of crystal structures by computational methods.

  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 Workshop 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 3 days will be dedicated to an advanced discussion of the latest advances in the field and last 2 days will be dedicated to hands-on tutorials with structure prediction methods in combination with electronic structure and atomistic methods.
   A Poster Session will also be organized, and interested candidates are invited to upload a short abstract of their proposed posters during the application process (max. half page, in pdf format). Poster presentation is not mandatory, however participants are encouraged to present their results.

  • Genetic algorithms
  • Random search algorithms
  • Metadynamics
  • Machine learning methods
  • Nucleation
  • Atomistic methods and force fields
  • Electronic structure methods
There is no registration fee.

We acknowledge Psi-k generous co-sponsorship

ICTP Workshop Secretariat:

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Go to day
  • Monday, 14 January 2019
    • 08:30 - 14:30 DAY 1: Morning session Chairperson: Sandro Scandolo
      • 08:30 REGISTRATION OF VISITS / ADMINISTRATIVE ISSUES, and welcome coffee from 10:00 1h50'
        Participants NOT accommodated in the ICTP Guesthouses should kindly register their visits in the lower level of the Adriatico Guesthouse.
        Participants entitled to financial support (other than meal coupons), and whose visits have already been registered at the ICTP Guesthouse Reception upon check-in, can avail of this time slot to collect payments from the Travel Unit/General Operations Office in the Fermi building, unless they have provided bank coordinates for direct remittance (see our General Information Sheet for further info).
      • 10:20 Opening remarks 10'
      • 10:30 Computational Materials Discovery using USPEX Method/Code 40'
        Speaker: Artem Oganov (Skolkovo Institute of Science and Technology)
        Material: Slides
      • 11:10 Random search - challenges and new directions 40'
        Speaker: Chris Pickard (University of Cambridge)
        Material: Slides
      • 11:50 The Importance of the Mendeleev (Periodic) Number in Crystal Structure Prediction - a Data-Centric Approach 40'
        Speaker: Pierre Villars (MPDS Material Phases Data System)
        Material: Slides
      • 12:30 Lunch break 2h0'
    • 14:30 - 17:30 DAY 1: Afternoon session Chairperson: Erio Tosatti
      Location: Adriatico Guest House - Kastler Lecture Hall
      • 14:30 Beyond SiO2: New tetrahedral and octahedral structures in IV-VI compounds 40'
        Speaker: Roman Martonak (Comenius University Bratislava)
        Material: Slides
      • 15:10 Exploring the potential energy surface of synthesizable and non-synthesizable clusters with the Minima Hopping method 40'
        Speaker: Stefan Goedecker (University of Basel)
      • 15:50 Coffee break 30'
      • 16:20 Short presentations of posters 40'
        Each participant registered for the subsequent poster session will deliver a few-minute oral introduction of her/his poster.
    • 17:30 - 20:00 DAY 1: Poster Session
      • 17:30 Poster session outside the Kastler Lecture Hall 2h30'
        Refreshments will be served during the poster session
        Material: Poster presentations
  • Tuesday, 15 January 2019
    • 09:00 - 14:00 DAY 2, Morning session: Chairpersons: Stefano Fabris, Shobhana Narasimhan
      Location: Adriatico Guest House - Kastler Lecture Hall
      • 09:00 Modelling structural changes at the nanoscale: the fluxionality of metallic nanoparticles 40'
        Speaker: Francesca Baletto (King's College)
      • 09:40 Neural networks learning quantum chemistry 40'
        Speaker: Olexandr Isayev (University of North Carolina at Chapel Hill)
      • 10:20 Coffee break and Group Photo 30'
      • 10:50 From Machine Learning Interatomic Potentials to Crystal Structure Prediction 40'
        Speaker: Volker Deringer (University of Cambridge)
      • 11:30 Data-driven cartography of materials properties 40'
        Speaker: Luca Ghiringhelli (FHI, Max-Planck-Gesellschaft)
        Material: Slides
      • 12:10 Lunch break 1h50'
    • 14:00 - 18:30 DAY 2, Afternoon session: Chairperson: Alessandro Laio
      Location: Leonardo Building - Budinich Lecture Hall
      • 14:00 A computational survey on the inorganic electrides from first-principles crystal structure prediction and data mining 40'
        Speaker: Qiang Zhu (University of Nevada)
        Material: Slides
      • 14:40 Calculating the surface excess free energy 40'
        Speaker: Gareth Tribello (Queen's University Belfast)
      • 15:20 Navigating at will on the water phase diagram: nucleation, amorphisation, phase transitions 40'
        Speaker: Marco Saitta (Sorbonne University)
      • 16:00 Coffee break 30'
      • 16:30 ICTP Colloquium on Crystallography: Then, Now, and …..? 1h0'
        The Colloquium will be livestreamed at 
         More information is available at
        Speaker: Mike Glazer (University of Oxford)
        Material: Poster colloquium
      • 17:30 Light refreshments 1h0'
  • Wednesday, 16 January 2019
    • 09:00 - 14:30 DAY 3: Morning Session Chairperson: Stefano de Gironcoli
      Location: Adriatico Guest House - Kastler Lecture Hall
      • 09:00 Potential of Neural Networks for Crystal Structure Prediction of Molecular Crystals 40'
        Speaker: Emine Kucukbenli (SISSA)
      • 09:40 Self-consistent harmonic approximation: an efficient tool to evaluate the phase diagram with thermal and quantum nuclear fluctuations in crystals 30'
        Speaker: Lorenzo Monacelli (INFN Roma 1)
        Material: Slides
      • 10:10 Coffee break 40'
      • 10:50 Computational search for supermaterials with optimal properties 40'
        Speaker: Alexander Kvashnin (Skolkovo Institute of Science and Technology)
        Material: Slides
      • 11:30 Density functional studies on compositional mixing of metal-halide perovskites 20'
        Speaker: Ki-Ha Hong (Hanbat National University)
        Material: Slides
      • 11:50 Random Search for Interface Structure Prediction - Computational Discovery Going Beyond Crystals 20'
        Speaker: Georg Schusteritsch (University of Cambridge)
      • 12:10 Searching for mixtures of planetary ices 20'
        Speaker: Victor Naden Robinson (ICTP)
        Material: Slides
      • 12:30 Lunch break 2h0'
    • 14:30 - 16:30 DAY 3: Afternoon session, Chairperson: Stefano Baroni
      Location: Adriatico Guest House - Kastler Lecture Hall
      • 14:30 “Coevolutionary search for optimal materials in the space of all possible compounds 40'
        Speaker: Zahed Allahyari
        Material: Slides
      • 15:10 Entropy as a tool for crystal discovery 40'
        Speaker: Pablo Piaggi (EPF Lausanne, and USI)
        Material: Slides
      • 15:50 Coffee break 30'
  • Thursday, 17 January 2019
    • 09:00 - 12:00 DAY 4, Lab - Morning session
      Location: Adriatico Guest House - Informatics Laboratory
      Material: Related link slides
      • 09:00 Quantum Espresso 3h0'
        Speaker: Emine Kucukbenli
        Material: Slides
    • 14:00 - 17:00 DAY 4, Lab - Afternoon session
      Material: Related link
      • 14:00 USPEX 3h0'
        Speaker: Artem Oganov, Zahed Allahyari
  • Friday, 18 January 2019
    • 09:00 - 12:00 DAY 5, Lab - Morning session
      Material: Related link
      • 09:00 USPEX 3h0'
        Speaker: Artem Oganov, Zahed Allahyari
    • 14:00 - 17:00 DAY 5, Lab - Afternoon session
      Material: Related link
      • 14:00 AIRSS 3h0'
        Speaker: Georg Schusteritsch