Workshops

TWO DAYS: August 10-11, 2026 (See agenda for exact times)

Primary Organizer: Huibo Cao

Quantum crystallography (QCr) is an emerging field that combines quantum mechanics and crystallography to better understand the structure and properties of crystalline materials. By integrating theory, computation, and experiment, QCr provides new insight into electronic structure, magnetism, and atomic bonding in complex crystals.

This two-day workshop will highlight the synergy between QCr software and experimental visualization of spin, charge, and nuclear density maps. Through lectures, tutorials, and discussions led by experts in theory, software, and neutron/X-ray/electron scattering, participants will gain hands-on exposure to QCr tools and experimental techniques.

The program aims to broaden access to QCr methods, introduce practical software applications, and foster collaboration across the crystallographic community.

TWO DAYS: August 10-11, 2026 (See agenda for specific times)

Primary Organizer: Ovidiu Garlea

Advances in spintronics and quantum materials rely on understanding magnetic structures, since atomic-scale magnetic arrangements determine many functional properties. Neutron diffraction—especially with modern instrumentation—allows researchers to solve increasingly complex magnetic structures. However, effective use of existing software and analytical tools requires proper training.

The Magnetic Structure Determination Workshop combines lectures and hands-on sessions to make magnetic structure analysis more accessible and reproducible. Participants learn key concepts such as magnetic symmetry and representation analysis, and gain practical experience using tools like ISODISTORT, the Bilbao Crystallographic Server, and Rietveld refinement programs while working through real neutron diffraction datasets.

Designed for graduate students, early-career scientists, and researchers in crystallography and magnetism, the workshop—endorsed by the IUCr Commission on Magnetic Structures—provides both conceptual foundations and practical skills under expert guidance.

TWO DAYS: August 10-11, 2026 (See agenda for specific times)

Primary Organizer: Ella Schmidt

While Bragg diffraction reveals the average crystal structure, diffuse scattering contains key information about local disorder and defects. With recent advances in instrumentation and software, high-quality single-crystal diffuse scattering data are now more accessible, enabling deeper insight into local structural correlations that influence material properties.

This hands-on workshop guides participants through the full workflow—from raw data processing to refined disorder models—using complementary software tools. Through expert lectures and practical sessions with real and model datasets, attendees will learn data processing, reciprocal-space interpretation, 3D-ΔPDF analysis, disorder modeling (Monte Carlo methods), and quantitative model refinement.

Designed for graduate students, postdocs, and researchers in chemistry, physics, and materials science, the workshop welcomes both newcomers and those seeking to strengthen their practical diffuse scattering skills. A basic background in crystallography is required; no prior diffuse scattering experience is necessary.

TWO DAYS: August 10-11, 2026 (See agenda for specific times)

Primary Organizer: Dorothee Liebschner

This workshop introduces structure determination of biological macromolecules using the Phenix software suite. Phenix supports X-ray, neutron, and electron diffraction, as well as cryo-EM 3D reconstructions, with a strong emphasis on automation to streamline workflows and reduce manual, error-prone steps.

Lectures and hands-on tutorials will guide participants through key stages of structure solution—from initial model building to refinement and validation. Sessions will cover molecular replacement, real- and reciprocal-space refinement, cryo-EM map improvement and docking, ligand handling, restraint generation, and the use of predicted models (e.g., AlphaFold) in crystallography and cryo-EM.

Participants will follow practical exercises using core Phenix tools and conclude with a general discussion.

ONE DAY: August 10, 2026 (See agenda for specific times)

Primary Organizer: Horst Puschmann

This full-day Olex2 workshop at IUCr 2026 introduces and expands practical skills in one of the most widely used software environments for small-molecule crystallography. Suitable for both beginners and experienced users, the program combines lectures and hands-on sessions covering structure solution, refinement, visualization, and reporting.

The day begins with an introduction to installation, navigation, and routine workflows, followed by advanced topics including disorder modeling, diagnosing model and data issues, and quantum crystallographic refinement using NoSpherA2. Participants are encouraged to bring challenging structures for discussion.

Designed to foster interaction and practical learning, the workshop will help newcomers build confidence in routine refinement while providing experienced users with new insights and techniques, all within a collaborative and supportive environment.

ONE DAY: August 10, 2026 (See agenda for specific times)

Primary Organizer: Sofia Diaz-Morena

X-ray Absorption Spectroscopy (XAS), using synchrotron and X-ray free electron laser sources, is a powerful element-specific technique for probing oxidation states, coordination environments, orbital hybridization, and local structure. Applicable to crystalline and non-crystalline materials alike, XAS is widely used across energy, environmental, health, and quantum materials research. It is particularly valuable for in situ and operando studies and serves as an important complement to diffraction-based methods for comprehensive structural characterization.

This workshop provides an introduction to XAS principles and techniques for crystallographers, combining lectures with hands-on data analysis tutorials. Participants will learn fundamental concepts, basic and advanced analysis methods, and explore real-world applications presented by experienced XAFS experts.

HALF DAY: August 10, 2026 (See agenda for specific times)

Primary Organizer: Christine Zardecki

Accurate capture, validation, and biocuration of 3D biomolecular structures by the Protein Data Bank (PDB) are essential for maintaining a high-quality structural archive and supporting scientific discovery. This interactive half-day workshop is designed to help researchers efficiently deposit and validate structures from X-ray crystallography, 3D electron microscopy, and NMR.

Through short lectures and hands-on sessions, participants will learn how to prepare data and metadata for submission using the wwPDB OneDep system, interpret validation reports, and ensure high-quality, complete depositions. The workshop will also cover practical use of OneDep features, including API-based and web-based deposition workflows.

Part of the wwPDB workshop series, this session is suitable for both new and experienced depositors seeking to streamline and improve their PDB submissions.

ONE DAY: August 10, 2026 (See agenda for specific times)

Primary Organizer: Georgios Varnavides

When a converged electron beam is scanned across a thin sample, the resulting diffraction patterns encode rich structural information. Modern 4D-STEM experiments record a full diffraction pattern at every scan position, generating datasets that combine real- and reciprocal-space information for structure determination, strain mapping, orientation analysis, and atomic-resolution imaging.

This hands-on workshop introduces open-source Python tools for simulating and analyzing 4D-STEM data. Through interactive, cloud-based Jupyter notebook tutorials, participants will explore dynamical scattering simulations (Bloch-wave and multislice methods) and analyze experimental datasets.

Topics include STEM imaging principles, multislice simulations, dynamical diffraction, strain and orientation mapping, and diffractive imaging approaches such as center-of-mass imaging and ptychography.

Designed for crystallographers and microscopists at all levels, the workshop requires no prior electron microscopy experience—only an interest in integrating computational and experimental methods for structure determination.

HALF DAY: August 10, 2026 (See agenda for specific times)

Primary Organizer: Ludmila Leroy

This hands-on workshop guides participants from data to structure in macromolecular and small-molecule crystallography and cryo-EM, with a focus on reproducible data analysis workflows. Attendees will explore how processing and computation parameters influence results and learn practical strategies for ensuring long-term traceability, comparability, and reproducibility.

Through guided, cloud-based exercises, participants will run automated workflows for indexing, integration, structure solution, and refinement, iteratively adjusting parameters and comparing outputs while preserving reproducible environments and records. Advanced examples and interactive challenges will support deeper exploration.

Designed for crystallographers and structural scientists at all career stages—particularly early-career researchers—the workshop requires no extensive software experience. All activities will run in the cloud using provisioned compute environments (provided by DECTRIS CLOUD); only a laptop with internet access is needed.

ONE DAY: August 10, 2026 (See agenda for specific times)

Primary Organizer: Nan Zhang

This two-part workshop explores how advanced crystallographic methods can be applied to understand complex materials and structural phenomena across a range of length scales. Through a series of expert-led presentations, participants will gain insight into both fundamental materials challenges and the analytical techniques used to address them.

The workshop is presented across two half-day sessions held on separate days during the Congress. Day One focuses on structural complexity in functional materials, featuring presentations on ferroelectrics and domain structures, total scattering methods for local structural analysis, and the investigation of static and dynamic local structures through complementary experimental and computational approaches.

Day Two highlights advanced crystallographic and microscopy techniques, including symmetry-mode analysis and the ISOTROPY software suite for studying phase transitions and structural distortions, three-dimensional electron microscopy, and modern approaches to advanced materials characterization. The workshop concludes with an open discussion session, providing participants with an opportunity to exchange ideas and explore future directions in materials crystallography.

Designed to foster collaboration and cross-disciplinary exchange, this workshop will be of interest to crystallographers, materials scientists, chemists, physicists, and early-career researchers seeking to expand their understanding of contemporary structural characterization methods and their application to real-world materials challenges.

ONE DAY: August 10, 2026 (See agenda for specific times)

Primary Organizer: Sarah Bowman

This workshop provides a comprehensive overview of biomolecular crystallization, from sample preparation to crystal optimization. Topics include high-throughput screening for initial hits, strategies for optimization, and methods for growing large crystals for neutron crystallography.

The program will also address emerging approaches in micro- and nanocrystallization, driven by techniques such as serial synchrotron experiments, XFEL serial femtosecond crystallography, and electron diffraction using cryo-EM instruments. Participants will explore methods for producing, detecting, and handling crystals across a wide size range—from submicron to hundreds of microns.

The workshop will feature an internationally diverse group of instructors representing broad expertise in biomolecular crystallization.

ONE DAY: August 11, 2026 (See agenda for specific times)

Primary Organizer: Andrew Götz

“For open science to reach its full potential, it must be an equitable global phenomenon.”

Open science—built on open access, open data, open software, and open infrastructure—is a global, long-term commitment that must be protected and coordinated across disciplines. While national and regional initiatives are advancing open data systems, stronger coordination at the disciplinary level is essential. This workshop aims to foster collaboration within the crystallographic community and highlight the IUCr’s role in promoting open access publications and FAIR data through open infrastructures.

Topics will include open data across the full research lifecycle (from raw data to results), the role of journals, data sovereignty, and global challenges and success stories in crystallography. With internationally representative speakers, the workshop will examine progress since the 2023 IUCr General Assembly and share practical solutions for making open science the global norm.

Tuesday 11-Aug 8:30 8:30 Welcome & Opening Remarks Andrew Götz

Tuesday 11-Aug 8:30 9:00 Open Science in Canada Amanda Rande

Tuesday 11-Aug 9:00 9:30 IUCr as Global Facilitator Kruna Vukmirovic

Tuesday 11-Aug 9:30 10:00 Cambridge Structural Database & FAIR Data Suzanna Ward

Tuesday 11-Aug 10:00 10:15 Coffee Break

Tuesday 11-Aug 10:15 10:45 Geographic Perspectives: Enabling Open Science in Germany: DAPHNE4NFDI as an example Bridget Murphy

Tuesday 11-Aug 10:45 11:15 Geographic Perspectives: The state of Open Science in Japan TBD

Tuesday 11-Aug 11:15 11:45 Geographic Perspectives: The state of Open Science in the UK Simon Coles

Tuesday 11-Aug 11:45 12:15 Geographic Perspectives: The impact of the Crystallography Open Database on Open Science - TBC Saulius Grazulius

Tuesday 11-Aug 12:15 13:00 Lunch

Tuesday 11-Aug 13:00 13:30 Supporting industry’s solutions to global problems; better batteries, better medicines, our climate: XASDB and Beyond: Modernizing Data Accessibility at the Canadian Light Source Denis Spasyuk

Tuesday 11-Aug 13:30 14:00 Supporting industry’s solutions to global problems; better batteries, better medicines, our climate: Driving Proprietary Research Success with Open Science Innovation Lisa Keefe

Tuesday 11-Aug 14:00 14:30 Supporting industry’s solutions to global problems; better batteries, better medicines, our climate: The challenges of industry adoption of Open Science Elizabeth Shotton

Tuesday 11-Aug 14:30 14:50 Coffee Break

Tuesday 11-Aug 14:50 15:20 Policy makers; UNESCO, CODATA and the International Science Council: Open publications and their underpinning data and open software code John Helliwell

Tuesday 11-Aug 15:20 15:50 Policy makers; UNESCO, CODATA and the International Science Council: Global Open Science in China TBD

Tuesday 11-Aug 15:50 15:20 Policy makers; UNESCO, CODATA and the International Science Council: Global Open Research Commons (GORC): a model for improved interoperability and collaboration Charles Woodford

Tuesday 11-Aug 15:20 16:50 Open Discussion Andrew Götz

ONE DAY: August 11, 2026 (See agenda for specific times)

Primary Organizer: Ilaria Gimondi

The Cambridge Structural Database (CSD) is the world’s largest curated repository of small-molecule organic and metal-organic crystal structures, providing powerful opportunities for data-driven discovery. This workshop introduces tools that enable researchers to extract insights from over one million crystal structures to accelerate research and development.

Participants will learn how to search the CSD using desktop, web-based, and programmatic tools, including advanced queries in ConQuest and WebCSD, and in-depth analysis with the CSD Python API. For those new to scripting, guidance will be provided on getting started, including the use of generative AI tools. The workshop will also introduce Mercury for visualization, solid-state analysis, and assessment of intermolecular interactions and crystal packing.

Through hands-on examples and expert guidance, attendees will gain practical skills in CSD searching, crystal structure analysis, and data-driven solid-state investigation. The session is presented by the Cambridge Crystallographic Data Centre (CCDC).

HALF DAY: August 11, 2026 (See agenda for specific times)

Primary Organizer: Andreas Keilbach

Understanding how complex fluids flow and deform is essential across polymer science, nanotechnology, biotechnology, and medicine. While traditional rheology measures macroscopic behavior, it cannot directly reveal the microscopic structures that control these properties. RheoSAXS and RheoSANS address this gap by combining rheological measurements with small-angle X-ray or neutron scattering, enabling simultaneous insight into mechanical response and nanoscale structure.

This workshop introduces the fundamentals of RheoSAXS and RheoSANS, including instrumentation, experimental methods, and representative applications. Participants will learn how these complementary techniques link structural dynamics to macroscopic flow behavior and how increasing laboratory accessibility is expanding their impact.

Designed for researchers and industry professionals, the session will provide practical knowledge for applying coupled rheology-scattering methods to complex fluids and advanced materials.

HALF DAY: August 11, 2026 (See agenda for specific times)

Primary Organizer: Barbara Puhr

Most X-ray diffraction (XRD) experiments are performed at room temperature and ambient pressure, conditions that do not always reflect real-world environments. Many materials undergo significant structural changes under varying temperature, pressure, humidity, or reactive atmospheres. Non-ambient X-ray diffraction (NA-XRD) enables in situ investigation of these transformations, providing critical insight into phase transitions, crystallinity evolution, and structural responses relevant to applications ranging from semiconductors and catalysts to energy storage and coatings.

This half-day workshop introduces the principles and practice of NA-XRD for powders and thin films. Topics include experimental setup, diffractometer configurations, non-ambient attachments (e.g., heating stages and reactor cells), instrumentation, software, and recent technological advances. Practical guidance will be provided to help participants design robust experiments and address common challenges.

The workshop is designed for graduate students, early-career researchers, and experienced scientists in academia and industry seeking to expand their expertise in advanced in situ diffraction techniques.

HALF DAY: August 11, 2026 (See agenda for specific times)

Primary Organizer: Vallat Brinda

Structures of complex macromolecular assemblies are increasingly determined using integrative or hybrid methods (IHM), combining techniques such as crystallography, NMR, 3DEM, crosslinking-MS, small-angle scattering, and other complementary approaches. PDB-IHM, part of the Worldwide Protein Data Bank (wwPDB) Core Archive, enables deposition, validation, biocuration, and FAIR dissemination of these integrative structures alongside traditional PDB entries.

This workshop will guide participants through the deposition of IHM structures using the PDB-IHM system, with emphasis on common 3DEM/Xlinking-MS workflows. Through lectures and hands-on sessions, attendees will learn about data standards (IHMCIF), file preparation, deposition workflows via web interface or API, and interpretation of wwPDB validation reports.

Part of the wwPDB workshop series, the session is designed to help structural biologists archive integrative structures efficiently and ensure complete, high-quality deposition in the PDB.

ONE DAY: August 11, 2026 (See agenda for specific times)

Primary Organizer: Matthias Zeller

This hands-on workshop introduces structure refinement in ShelXle, the graphical interface for the SHELX suite, guiding participants from initial refinement cycles to publication-ready models. Suitable for both newcomers and experienced users, the session combines core principles with practical strategies for efficient and reliable refinement.

Topics include navigating the ShelXle interface, interpreting refinement metrics, hydrogen placement, anisotropic refinement, and effective use of constraints and restraints. Advanced sessions will address disorder modeling (including PART and occupancy refinement), twinning (TWIN/BASF), and integration of DSR for template-based refinement of complex disorder.

Through instructor-led demonstrations and guided exercises with curated datasets, participants will develop a clear, repeatable refinement workflow and gain confidence in handling both routine and challenging SC-XRD datasets. The workshop is ideal for early-career researchers, facility users, chemists, and solid-state scientists seeking to strengthen their refinement skills.

ONE DAY: August 11, 2026 (See agenda for specific times)

Primary Organizer: Benjamin Frandsen

Short-range magnetic correlations play a central role in many materials, influencing macroscopic properties and revealing underlying physics in systems such as frustrated magnets, van der Waals materials, and magnetic thermoelectrics. Neutron diffuse scattering provides direct access to these correlations, and recent advances—including reverse Monte Carlo (RMC), mean-field analysis, and magnetic pair distribution function (mPDF) methods—now enable quantitative study of local magnetic structure.

This workshop introduces the theory and practical application of diffuse magnetic scattering and mPDF analysis. After covering experimental considerations, participants will gain hands-on experience with open-source tools such as SPINVERT (RMC refinements), SPINTERACT (interaction modeling), and diffpy.mpdf (mPDF analysis). The session will include guided tutorials as well as opportunities to work with participants’ own data.

Designed for both newcomers and experienced researchers, the workshop provides practical skills to initiate or advance studies of short-range magnetic correlations.

HALF DAY: August 11, 2026 (See agenda for specific times)

Primary Organizer: Aaron Brewster

The DIALS software suite (Diffraction Integration for Advanced Light Sources) is widely used for processing crystallographic diffraction data in both automated pipelines and interactive workflows. This hands-on workshop will introduce participants to practical data processing with DIALS, making it suitable for both new users analyzing their own data and beamline scientists integrating DIALS into automated systems.

Through guided tutorials and example datasets, attendees will learn key steps including data import and metadata handling, spotfinding, indexing, symmetry determination, scaling and merging, multi-lattice processing, and data visualization. The workshop will also cover troubleshooting, optimization strategies, and extending DIALS to specialized applications such as Laue diffraction, neutron time-of-flight, serial crystallography, and microED. Participants will have opportunities for direct interaction with DIALS developers and receive practical guidance for optimizing their data processing workflows.

Following the introductory sessions, participants will select one of three concurrent learning streams that align with their research interests and applications:

Concurrent Learning Streams

Synchrotron Stream (PSXA)

• Advanced DIALS (command line, API, scripting, and agentic DIALS)

• Multi-crystal processing (cows, pigs, and people)

• Using xia.SSX with serial data

• Troubleshooting user data and challenging processing problems

Serial Crystallography Stream (PSXB)

• Using xia.SSX with serial data

• Small-molecule serial crystallography

• Symmetry assignment and best practices for serial data processing

Massive Particle Stream (PSXC)

• Electron diffraction (microED) processing

• Neutron diffraction data processing

• Pink-beam (Laue) diffraction processing with Laue-DIALS

HALF DAY: August 10, 2026 (See agenda for specific times)

Primary Organizer: Charles Ballard

This one-day workshop introduces the CCP4 suite and CCP4Cloud, the cloud-based interface for macromolecular crystallography workflows. Participants will be guided through the structure solution process, including molecular replacement using AlphaFold models, model building, and refinement with tools such as Moorhen (web-based Coot).

An overview of CCP4Cloud functionality will be provided, followed by guided, hands-on exercises using the centrally installed cloud platform and online tutorials. Attendees are encouraged to bring a laptop to fully participate in the interactive sessions.

ONE DAY: August 10, 2026

Primary Organizer: James Byrnes

This full-day workshop provides an introduction to small-angle scattering (SAXS/SANS) and its applications in structural biology and soft matter research. The morning session will cover fundamental principles of solution SAXS and SANS, including data collection strategies (e.g., batch mode, SEC-SAXS), model-independent and basic model-dependent analysis, and emerging applications such as flexible systems, IDPs, LNPs, time-resolved and high-pressure SAXS. Science case studies will highlight integration with AI/ML, molecular dynamics, and complementary structural techniques.

The afternoon session will feature hands-on software demonstrations across multiple analysis platforms, followed by facility presentations outlining beamline access, proposal processes, and user support. Dedicated discussions on sample preparation—including SEC-SAS workflows and deuteration for SANS—will provide practical guidance for optimizing experiments.

The workshop will conclude with short attendee flash talks and discussion, fostering community exchange and identifying opportunities for follow-up support. Designed for both new and experienced users, the program aims to build practical understanding and connect participants with tools, facilities, and expertise in the SAS community.