Workshops

Workshops at IUCr 2023

The Program Chair of IUCr 2023 is happy to announce the below workshops are available for delegates to register for happening prior to the main Congress commencing.

Please register for your workshop at the time of completing your registration.

Monday 21 August (8am – 1pm)
Price for attendance: $40AUD

 

A wider availability of beamlines to users is enabled with more automated beamlines with remote access, mail-in services, multipurpose setups. Yet, the access to large-scale facilities remains competitive, many beamlines are overbooked, and each moment of a beamtime is precious. Moreover, the advent of 4th generation synchrotron sources brings other opportunities and challenges: (i) performing non-standard techniques (e.g. XRD/PDF-computed tomography, ptychography, in situ), (ii) shift of users during shutdowns and upgrades (iii) managing high-data volumes. In this context, meticulous experiment design and a high level of awareness are extremely important. Though many synchrotrons and beamlines have instructions on how to organize an experiment, this information can be too specific, or limited only to execution.

This workshop provides a general and practical approach to each step of a synchrotron experiment:

  1. Conceptualizing: e.g. choosing a source, technique and a beamline; proposal writing; defining experiment type (remote, on-site); technical planning (pre-experiment, experiment: time, samples, accessories)
  2. Executing: e.g. identifying bottlenecks; troubleshooting
  3. Post-experiment: e.g. scientific and technical analysis; publishing

The workshop targets average or unexperienced users from academia and industry, in particular those that have no immediate point of contact to large facilities. It is envisaged as an on-site or hybrid event, featuring a series of lectures by beamline scientists and advanced users, and question-and-answer sessions.

The learning objective is to clarify practical aspects of a synchrotron-based measurement and facilitate dialogue between users and beamline scientists. Ideally, this would lead to fewer failed experiments, faster and more efficient experiments, optimal use of resources (beamlines, remote access, mail-in…), and high-quality scientific output. An incentive for on-site presence could be a networking event with beamline scientists and producers of instrumentation to discuss technical topics and careers in crystallography.

 

Monday 21 August (2pm – 6pm)
Price for attendance: Free

 

Since the determination of the first structures of globular proteins by Perutz and Kendrew in the late 1950s, the methods and instrumentation for macromolecular crystallography have continuously evolved and diversified, aiming to maximise the performance and success rate of this technique. In parallel, though, the targets subjected to structural analysis have also become progressively more and more challenging. And for many of the most scientifically-relevant targets, such as membrane proteins and large protein complexes, the obtained crystals tend to be too small or too inhomogeneous for the beam size of “traditional” beamlines. This prompted the advent of microcrystallography methodologies, initially performed at dedicated microfocus beamlines, nowadays available at most synchrotron sources, which can provide brilliant X-ray beams with diameters in the range of 1-10 µm (or even smaller!). In more recent years, serial femtosecond crystallography at X-ray free electron laser facilities and microcrystal electron diffraction (microED) in cryo-electron microscopes have also emerged as useful techniques for structure determination from micro- and nanocrystals.

Small beams can provide enhanced signal-to-noise ratios in diffraction signals from microcrystals, by reducing background scattering from solvent and the sample. Microcrystallography has also boosted the use of room temperature data collection, which in turn enabled the advent of time-resolved crystallography at synchrotrons and XFELS. But working with microcrystals also comes with its own challenges: crystals are often too small to be detected in the crystallisation plates, become hard to handle and mount on traditional supports, and usually yield only a partial data set, if not a single image, due to their higher susceptibility to radiation damage. Numerous innovative solutions have been conceived to circumvent each of these problems, including a growing number of strategies for presenting microcrystals to the X-ray beam, with their matching procedures for data collection and processing. Regardless of their undeniable success, these new microcrystallographic methods are still being optimised, and an effort towards standardisation will need to be done in order to promote availability of the techniques to non-expert labs.

The proposed workshop will pool together scientists who either develop or apply these microcrystallography-dedicated methodologies. The session will be organised in two parts, each consisting in a series of short talks followed by a round-table discussion. The first part will be devoted to production, detection and handling of microcrystals, while the second part will focus on sample presentation to the beam and data collection strategies. We aim to review the limitations hindering the current methods and to discuss how these could be addressed. Such analysis will contribute to further the development of these methods and, ultimately, to boost the potential of microcrystallography for delivering answers to important biological questions.

Monday 21 August (8am – 6pm)
Price for attendance: Free

 

The workshop will provide an introduction to writing and working with CIF dictionaries. Topics covered will include an introduction to CIF dictionaries, writing individual definitions for existing dictionaries, writing new dictionaries for topic areas, creating dREL methods, and writing software that uses CIF dictionaries.

The CIF dictionaries underpin the crystallographic data management framework that has been so successful over the last 30 years. The IUCr benefits as this workshop aims to grow the pool of competent CIF dictionary authors, which is more important than ever as the previous generation of CIF authors moves toward retirement.

Monday 21 August (8am – 6pm)
Price for attendance: $50AUD

 

Over the past decade, there have been many developments in the capabilities and instrumentation at X-ray and neutron sources that now deliver data of unprecedented detail and quality.  Concurrent developments in electron microscopy enabled three-dimensional reconstructions of electron diffraction intensities suitable for structure solving even in sub-micron crystals.  At the same time, the computational power available for data analysis has increased exponentially. Taking full advantage of these measurements and computing resources calls for developing novel analysis methods that combine powder and single-crystal data from X-ray, neutron, and electron sources to provide comprehensive high-fidelity structural models that span length scales from sub-nanometer to macroscopic.    Experience shows that establishing structure-property relations in complex systems – a prerequisite for any materials development – often takes decades. Research communities go through multiple iterations partly because of difficulties determining all critical structural features.  We envision the availability of new methods and software tools will be able to shorten this path greatly.  Realizing this vision will require collaboration between experimentalists, computational scientists, and neutron and X-ray facilities worldwide.

 

This 1-day workshop will bring together experts from different areas of crystallography to discuss the development of new synergetic approaches to obtaining atomistic structural models. Due to its multi-disciplinary nature, the IUCr congress provides a unique venue for this event. The agenda will include several topical sessions on the current state of the art of experimental and computational techniques for deriving atomistic nuclear and magnetic structures of complex materials. A small amount of time will be reserved for lightning presentations by the participants. The workshop will conclude with an extended discussion session moderated by leaders in the field.  The focus of this discussion will be to identify potential collaborative efforts around specific material problems, leveraging the collective expertise to facilitate a concerted development of new approaches and tools.  The outcomes will be summarized in a report in an IUCr journal, aiming to catalyze broader efforts in this area. 

Monday 21 August (8am – 6pm) and Tuesday 22 August (8am – 12pm)
Price for attendance: $20AUD

 

Quantum crystallography (QCr) is aiming at understanding the nature and properties of crystalline materials within the frame of quantum theory. It involves both application of quantum mechanics to improve crystallographic studies and the implementation of crystallographic results in quantum-mechanical calculations.We propose a two-fold workshop, with two distinct goals:

1) to introduce QCr software to an audience of users covering a broad cross section of the crystallographic community and

2) to engage developers of this type of software with an community effort to provide a better set of software tools for this field under the umbrella of the QuantumBox project.

 It will start with a one day tutorial-style school on the use of key charge density / quantum crystallography software and then on day 2 conducting an open informative and hands-on session for developers.  The school will cover the XD (https://www.chem.gla.ac.uk/~louis/xd-home/) and MoPro (https://crm2.univ-lorraine.fr/lab/fr/software/mopro/) multipole refinement packages and the CrystalExplorer/Tonto software (https://wiki.crystalexplorer.net/) to investigate crystal structures and their properties. These three will run in parallel.

Attendees will be introduced to the concepts of QCr analysis and taken through structured tutorials for these tools.The QuantumBox project aims to take the stand-alone QCr codes, which currently reside with experts and aims to bring these together seamlessly with established crystallographic software in a single package, thereby enabling a much wider user base of crystallographers, chemists and physicists who wish to exploit the power of QCr. The widest possible range of developers of QCr software will be introduced to the ‘plug-in’ framework that this community project is developing, with the aim of enabling them to contribute their code to this maintained and interoperable system.

Monday 21 August (8am – 6pm) and Tuesday 22 August (8am – 12pm)
Price for attendance: Free

 

More and more often today, innovation in materials science is driven by computations. In particular, atomistic simulations have become in recent years a common tool widely used by the entire community of computational scientists and engineers in both academia and industry for inventing new materials and procedures. Ab initio (ai) methods, based on quantum mechanics, do not require any a priori knowledge of interatomic interactions, and, by directly solving the electronic structure of the system, provide particularly accurate results. When combined with Newtonian mechanics in molecular dynamics (MD) simulations, they can predict the time-evolution of the configurational space of an atomic system. Using fast computers and efficient algorithms, aiMD led to a multitude of scientific studies and to the discovery of countless new technological materials. aiMD simulations yield huge amounts of extremely valuable results.

In practice, the MD simulations represent a chained set of individual calculations exploring a chemical configurational space. Each such snapshot is characterized by geometrical relations between atoms, which are essential for characterizing chemical reactions, synthesis pathways, and chemical properties, and various thermodynamic parameters, like energy, pressure, temperature, etc, which define the stability of that compound. Exploiting efficiently the structural, dynamical, or thermodynamical properties and analysing their time evolution requires considerable effort and dedicated software. In this school we introduce the students to the use of the UMD software (standing for Universal Molecular Dynamics), which performs a detailed and complex analysis of the results stemming from atomistic MD simulations. The UMD package is best suited, but not restricted, to applications on fluids and melts, like silicate and oxide melts, metallic molten alloys, water-based fluids, and various supercritical fluids. The package is a collection of Python scripts that include two major libraries dealing with file formats and with crystallography. All the scripts are run at the command line.

We propose a simplifie .umd ascii format to store the atomic trajectories and relevant thermodynamic information of the simulations. The UMD package allows the computation of a series of structural, transport and thermodynamic properties. Starting with the pair-distribution function it defines bond lengths, builds an interatomic connectivity matrix, and eventually determines the chemical speciation. Determining the lifetime of the chemical species allows running a full statistical analysis. Then dedicated scripts compute the mean-square displacements for the atoms as well as for the chemical species. The implemented self-correlation analysis of the atomic velocities yields the diffusion coefficients and the vibrational spectrum. The same analysis applied on the stresses yields the viscosity. The package is available via the GitHub as open-access package, and was published at: https://www.jove.com/fr/t/61534/analyzing-melts-fluids-from-ab-initio-molecular-dynamics-simulations

The school has a short introduction to the theory of aiMD, followed by explanations of the concepts used in UMD. Hands-on sessions are organized in the two afternoons .At this point we have already ran a few UMD schools (in Lausanne, Athens, Milos, New Mexico).

We think that the IUCR2023 would offer a great opportunity to address the potential community of students and young researchers in crystallography and materials science from the Southern Hemisphere, which would not attend such a school in Europe.

Monday 21 August (8am – 6pm) and Tuesday 22 August (8am – 12pm)
Price for attendance: $50AUD

 

Workshop will consist of lectures and practical sessions on the use of symmetry handling and visualization tools with the software Mercury, VESTA, Jmol, and the Bilbao Crystallographic Server.

The developers of VESTA (K. Momma), Jmol (Bob Hanson), and BCS (M.I. Aroyo) will be in charge of their sections and CSD Education and Outreach coordinator Ilaria Gimondi will be in charge of Mercury. We expect to cover the symmetry handling and visualization needs of students and young researchers in both small-molecule and materials crystallography, with the different available tools. Besides the lecturers, L. Suescun and R. Wei will assist in the practical activities.

Monday 21 August (2pm – 6pm) and Tuesday 22 August (1pm – 4pm)
Price for attendance: $20AUD

 

The majority of small-molecule structure analyses are performed using Olex2 (free and open-source software). This workshop will be suitable for all levels of crystallographic experience -- we will cover all steps from solving and refining a simple structure through to the handling of very complex disorder problems. We will also have a section on using non-spherical form factors in the refinement of routine structures.

Monday 21 August (8am – 6pm) and Tuesday 22 August (8am – 4pm)
Price for attendance: $50AUD

 

The CCP4 group is a long standing provider of software for the structural biology community.  CCP4 along with it's sister group in Cryo-EM propose to undertake a 2-day workshop on the use of the CCP4 and CCP-EM suites for structural solution, in a similar manner to the workshop before the ECM 2022.   The workshop will demonstrate the use of the CCP4Cloud platform and the new CCP-EM Doppio interface.  This is of direct relevance to the IUCr community of crystallographers and Cryo-EMers.  The typical CCP4 demo/tutorial covers all steps of the MX structure solution process including data processing, phasing (modification of AF2 models), refinement and model building.  The CCP-EM day at the ECM covered single particle cryo-EM, although on the timescale of the IUCr it would be expected that this would be extended to include some tomography.  At the workshop it would be expected that students could bring their own laptops and, therefore, be able to follow the tutorials.

Tuesday 22 August (1pm – 4pm)
Price for attendance: Free

 

Apply now to express your interest in participating in this workshop. Participants will be selected from the expressions of interest, to ensure broad representation of our crystallographic community.

Purpose: Facilitate a workshop at the Congress to develop an updated mission, vision, values, statement that reflects diversity and inclusivity and the UN sustainable development goals, so that these can inform IUCr policies and decision-making. This will be informed by a survey planned for early in 2023 to inform and collect ideas to bring to the workshop.

The workshop outcome would be to develop a draft vision/purpose, mission, values statement for further consultation after the Congress, which will then be taken to the IUCr Executive Committee to consider in 2024, and endorsement at next General Assembly in 2026. These overarching vision/mission/values statements will then inform IUCr strategy, planning, priorities and milestones.

The current statement on the website is:

  • The IUCr is a scientific union adhering to the International Science Council (ISC). Its objectives are to promote international cooperation in crystallography and to contribute to all aspects of crystallography, to promote international publication of crystallographic research, to facilitate standardization of methods, units, nomenclatures and symbols, and to form a focus for the relations of crystallography to other sciences.
  • The IUCr fulfils these objectives by publishing in print and electronically primary scientific journals through Crystallography Journals Online, the series of reference volumes International Tables for Crystallography, distributing the quarterly IUCr Newsletter, maintaining the online World Directory/Database of Crystallographers, awarding the Ewald Prize and the W.H. and W.L. Bragg Prize, implementing outreach initiatives and organising the triennial Congress and General Assembly.

Participants in the workshop will be confirmed by end of April 2023.

Tuesday 22 August (1pm – 4pm)
Price for attendance: Free

 

Understanding the flow behaviour and the viscosity of complex fluids is a key factor in many fields of science and technology. The processing of many new materials has to be adapted to these properties to maximize efficiency, e. g., in extrusion processes in polymer production. But also, in many other fields, ranging from nanoparticle solutions to medical applications understanding the rheological properties is crucial for both research and production.

Classical rheology can measure both the flow behavior (or deformation behavior in a solid) as well as the viscosity of materials by applying a shear force. In this way it is possible to obtain information on material properties on a macroscopic scale.

Bulk properties of complex fluids under shear often depend on the structure of the fluid at the nano- or microscopic level. Hence rheology experiments are often combined with other analytical techniques to study the macroscopic and the nano- or microscopic properties at the same time. Depending on the size range that needs to be investigated different methods based on e.g. small-angle scattering can be used. Small-angle light scattering is a standard method used in combination with rheology, however it can only reveal structural insight on a scale larger than approx. 1 µm. Small-angle X-ray scattering (SAXS) can determine a materials’ structure on the nanometer scale. Thus, it is capable to give insights into structures down to the molecular level, making it the ideal technique for understanding the properties of modern nanomaterials. The combination of rheology and SAXS is often called RheoSAXS. It has been first established a few years back at the SOLEIL synchrotron and subsequently became a standard method used on SAXS (and SANS) beamlines at synchrotrons all over the world. Recently, also setups for use in the laboratory became available, which will help to spread the use of this method beyond synchrotron measurements.

Tuesday 22 August (1pm – 4pm)
Price for attendance: Free

 

Non-ambient X-ray diffraction (NA-XRD) has become an indispensable technique to understand the influence of temperature, atmosphere or pressure on materials of any kind. The chemical and physical properties of certain materials may change significantly under non-ambient conditions. These changes are typically accompanied by changes to the crystal structure that can be detected by in-situ XRD, making NA-XRD a vital tool for gaining a full understanding of a materials properties. Besides its relevance in conducting fundamental research, this knowledge is also essential for optimizing technical processes and performing quality control in industry.

For the investigation of non-ambient processes special requirements on the hardware and software need to be fulfilled. This half-day workshop will provide an overview of instrumentation necessary for performing NA-XRD measurements (e.g. NA-XRD attachment designs and heater types, adapters and height alignment stages, suitable temperature sensors and control units), recent developments, and the basic principles of the method. We will also discuss practical aspects, tips and tricks for using NA-XRD attachments, and what has to be considered in terms of drawbacks and overcoming them in NA-XRD experiments. Topics will further include temperature homogeneity, accuracy and validation as well as thermal expansion and how to optimize the setup (e.g. suitable optics and detectors or NA-XRD attachment upgrades). Finally, we will conclude the workshop with some remarks on data evaluation and interpretation.

The workshop will not only focus on lab-based NA-XRD, but will also highlight the potential of this method at large scale facilities (e.g. synchrotron beamlines). In addition, some examples of applications and data analysis will be discussed, where we will set a focus on catalysis, battery research, and further up-to-date application fields. This workshop will be beneficial for both, beginners in the IUCr community, gaining their first insights into this method, and also experts in the field of NA-XRD.

Tuesday 22 August (8am – 4pm)
Price for attendance: $40AUD

 

A major effort of the IUCr Diffraction Data Deposition Working Group (2011 to 2017) and now the IUCr Committee on Data since 2017 has been exploring the practicalities, the costs and benefits, and the opportunities for new crystallographic science arising from large capacity data archives that have become available.  We think it timely to propose a full-day workshop aimed at: 1) discussing current practices in raw data archival and sharing, 2) educating those who generate and deal in crystallographic data on best practices in data reuse in various categories of crystallographic science by leading experts, 3) Offer a summing up, including the role of IUCrData’s new Raw Data Letters. We expect attendees to learn about the opportunities of raw data reuse, including the use of raw data as test data sets for machine learning, and an understanding of how to effectively archive their own raw data to maximise the potential for data sharing and reuse in the future. This workshop will explore in detail the successes and challenges in practice of raw data sharing and reuse. Being a full day, it will complement the proposed microsymposium on “Raw diffraction data reuse: warts and all” in the Congress itself; most importantly the microsymposium will allow for the usual submission of up to four abstracts from anywhere in the world whereas the workshop is principally made up of invited speakers. Furthermore, the microsymposium will highlight the importance of data bases. Of the workshop and the microsymposium the proposed keynote on the “European Photon and Neutron Open Science Cloud” (by Andy Gotz of ESRF) is the major highlight, making it the world leading effort of this consortium of more than ten European synchrotron and X-ray laser radiation sources with raw data management and sharing.

Tuesday 22 August (8am – 4pm)
Price for attendance: $15AUD

 

It is increasingly recognised that the functional properties of a host of technologically important materials are determined by atomic order on the nanoscale, and hence that understanding nanostructure is a critical part of determining structure-property relationships. This presents a challenge to the powder diffraction user as it is very possible for materials to exhibit sub-nanometer order (or disorder) that is different from what would be predicted from their crystal structures. Total scattering is an extension to traditional powder diffraction methods wherein the Bragg and diffuse scattering are measured simultaneously and it provides a direct experimental probe of nanoscale structure. Reverse Monte Carlo (RMC) is a powerful technique for the production of “big-box” atomistic models that are consistent with experimental data (like total scattering data) and that can be probed for structural features of interest.

This workshop will introduce users to the programme RMCProfile, a freely available implementation of the RMC technique that has been optimised for use with crystalline materials. It is capable of incorporating multiple datasets including X-ray and neutron total scattering, the Bragg scattering profile, X-ray absorption fine structure and single crystal diffuse scattering into a single internally consistent model. In this way it extends and deepens the structural understanding that can be obtained through Rietveld refinement as, provided the correct datasets are used, the model will be compatible with both short- and long-range structure.

The workshop will consist of an introductory presentation and demonstration followed by hands-on training on the use of the program. There will also be opportunities for attendees to receive expert guidance in how to apply the RMC technique to their own research problems. Attendees should expect to leave the workshop with a working knowledge of RMCProfile and an appreciation of its use in understanding complex materials. This workshop aligns well with the objectives of the IUCr. RMCProfile has an international development team (USA, UK, Poland) and a growing user base from across the world. Through workshops like this we promote best practice in the analysis of complex structures and empower the next generation of structural scientists.

Tuesday 22 August (8am – 4pm)
Price for attendance: $40AUD

 

This workshop is on structure determination of biological macromolecules with the software package Phenix. Phenix is a widely used software suite that uses reduced data from X-ray diffraction, electron diffraction, neutron diffraction or cryo-EM 3D reconstructions to determine macromolecular structures. It provides tools to address the unique properties of the experimental data, while maximally exploiting the commonalities in computational steps. The lectures and tutorials will cover key stages of structure solution: from obtaining initial atomic models given experimental data (diffraction intensities or a 3D reconstruction) to final complete, refined and validated structures. Considering cryo-EM and crystallography, the instructors will compare and contrast tools and methods available in Phenix to perform these tasks. Particular focus is on Phenix tools designed for handling predicted models (e.g. AlphaFold) for X-ray crystallography and cryo-EM.Attendees are encouraged to actively participate in the workshop by asking questions about the presentations and by following tutorial exercises. The presentations introduce the Phenix system and the core algorithms that it uses; the presentations are followed by hands-on tutorials. The workshop will conclude with a general discussion. The benefit of this workshop to the crystallographic community will be twofold. 1) Participants can learn the usage of the software from the Phenix developers; in addition to the availability of extensive documentation online (https://phenix-online.org/documentation/), our experience shows that one-on-one interaction with users is the best way to explain how to run and use our tools. 2) Interacting with users in a classroom setting allows developers to understand and see how participants (which can be seen as representatives of the general user community) experience the software. Take-aways are of vital interest to developers to improve software usability.

Tuesday 22 August (8am – 4pm)
Price for attendance: Free

 

The Cambridge Structural Database (CSD) contains a wealth of information that can be used to derive new knowledge. To aid your discovery, our associated software enables you to extract invaluable insights from the over one million crystal structures, informing and accelerating your research and development.

Over the course of the day, we will show you to how to search the CSD using ConQuest, with advanced tips and tricks, and how to perform in-depth geometry assessment of your structures using functionality in our visualisation and analysis software Mercury. We will introduce you to components in Mercury to perform sophisticated solid state analysis, and intermolecular interactions and crystal packing assessment to investigate structural stability. We will also guide you through the deposition process to upload your structure in the CSD, including enhancement steps to ensure your structure will be at its best for the rest of the community to learn from it. On the way, expect hints and tips on how to create stunning and effective images for your presentations and publications! You will try the functionality yourself with hands-on exercises.

We believe these workshops would be very valuable for the community. Many institutions already have a CSD license, so this will help them make the most of it and explore functionalities they might not be using yet. Indeed, seeing more functionalities in action can help them take the step from using the CSD as look-up tool to as a powerful resource to inform their research at every step. A live workshop has the additional benefit of giving participants the opportunity to interact directly with the CCDC. Particularly, in the CCDC’s online events we are aware of the difficulties in reaching the part of the community in regions that are instead expected to be well-represented at the 2023 IUCr in Melbourne.

Tuesday 22 August (8am – 4pm)
Price for attendance: $40AUD (which includes Morning tea/coffee and water, a lunch box and afternoon tea)

 

This workshop is generally held one day prior to each IUCr congress. This is intended to be an introduction to XAFS principles and techniques for crystallographers with tutorials and hand-on-training session on data analysis. The talks are delivered by experienced XAFS professions from all over the world that include basic principles of the technique, basic and advanced data analysis techniques and examples of application of XAFS technique in several cutting edge research areas of physical science, material science, chemical and biological sciences.

Wednesday 23 – Saturday 28 August
Price for attendance: Free

 

Founded by Lachlan Cranswick and continued by Martin Lutz and Claudia Millan-Nebot, the crystallographic software fayre is an established event at IUCr congresses.

Authors of crystallographic programs can present their newest developments in the form of tutorials and practical examples. Users of the programs have the chance to get in contact with the authors.

Nearly all fields of crystallography make use of software and profit from new algorithms and new implementations. The schedule of the Prague software fayre 2021 is still online: http://www.cryst.chem.uu.nl/lutz/software_fayre.htmlThis opportunity can be also used to organize one or half day workshop “3D printing in crystallography and in teaching crystallography” within the software Fayre session. The installation of software can be complicated. Therefore, speakers will want to adapt their own laptop to the projector.

If you have questions about the Workshops please contact program@iucr2023.org

IUCr2023