Workshops

August 10-11, 2026 (Exact Times TBA)

Registration Rate: $100 USD [Coffee Service & Lunch Included]

Primary Organizer: Huibo Cao

Quantum crystallography (QCr) is a rapidly evolving field at the intersection of quantum mechanics and crystallography, aiming to reveal the fundamental nature and properties of crystalline materials through the combined power of theory, computation, and experiment. By both applying quantum mechanics to crystallographic analysis and integrating crystallographic data into quantum-mechanical calculations, QCr offers new insights into the microscopic structure and dynamics of materials.

A central theme of the workshop will be the synergy between software tools and experimental visualization of spin, charge, and nuclear density maps. By bridging computational and experimental efforts, participants will gain a deeper understanding of how QCr methods can advance studies of electronic structure, magnetism, and atomic-bonding networks in complex crystals.

The two-day program is designed with two primary goals:
• To introduce QCr software to a broad segment of the crystallographic community, providing hands-on exposure and practical demonstrations.
• To present experimental techniques for mapping spin/orbital density, electron and nuclear density in crystals, while broadening the scope of QCr software development to engage the wider crystallography community.

The workshop will feature lectures, tutorials, and discussions led by experts in QCr theory, software, and neutron/X-ray/electron scattering experiments. Participants will have the opportunity to explore how these approaches complement one another and to consider future directions for collaborative software and method development.

August 10-11, 2026 (Exact Times TBA)

Registration Rate: $100 USD [Coffee Service & Lunch Included]

Primary Organizer: Ovidiu Garlea

The rapid growth of spintronics and quantum materials research depends on a detailed understanding of magnetic structures, as the arrangement and orientation of magnetic moments at the atomic scale govern many of the functional properties that drive innovation in these fields. Neutron diffraction, uniquely capable of revealing the direction of magnetic moments and strengthened by recent advances in instrumentation at large-scale facilities, now allows researchers to investigate increasingly complex magnetic structures. While powerful software and analytical methods exist for solving these structures, they can be challenging to use effectively without proper training and practical guidance. This workshop is designed to make magnetic structure determination more accessible, accurate, and reproducible for researchers at all levels.

The Magnetic Structure Determination Workshop combines lectures with hands-on training, giving participants both the theoretical background and the practical skills needed to analyze and interpret magnetic structures. Lectures cover core principles such as magnetic symmetry, representation analysis, and symmetry-based modeling, while practical sessions focus on web-based resources, including ISODISTORT, the suite of tools available through the Bilbao Crystallographic Server, and commonly used Rietveld refinement programs. Participants work through real neutron diffraction datasets, learning step by step how to refine and validate magnetic models with clarity and confidence.

This workshop is particularly suited for early-career scientists, graduate students, and researchers in crystallography, magnetism, or condensed matter physics who wish to strengthen their understanding of symmetry-based approaches. Endorsed and run by the Commission on Magnetic Structures of the IUCr, it provides a unique opportunity to build both conceptual knowledge and hands-on expertise under the guidance of experienced instructors.

August 10-11, 2026 (Exact Times TBA)

Registration Rate: $100 USD [Coffee Service & Lunch Included]

Primary Organizer: Igor Levin

While Bragg diffraction reveals the average, long-range structure of crystalline materials, a wealth of information about local-scale deviations, defects, and disorder is hidden in the diffuse scattering. Recent advances in instrumentation and software have significantly increased the availability of high-quality single-crystal diffuse scattering data, enabling detailed characterization of the local structural correlations that often govern material properties. This hands-on workshop is designed to equip researchers with the practical skills needed to analyse diffuse scattering data.

We will guide participants through the complete workflow, from experimental data to a refined structural model, using a suite of complementary and powerful software packages. The workshop will blend lectures from leading experts with guided practical sessions where attendees will work with toy-model and real-world experimental datasets.

Participants will gain experience in:

•             Data Processing: Transforming raw detector images into corrected, high-quality diffuse scattering volumes

•             Data Interpretation: Learning to navigate and interpret complex features within reciprocal space and understanding their connection to real-space disorder.

•             3D-ΔPDF Analysis: Calculating and interpreting the three-dimensional difference pair distribution function (3D−ΔPDF), which provides a direct, model-independent map of local atomic correlations.

•             Disorder Modeling: Constructing physically and chemically sensible models of structural disorder using direct Monte Carlo (DMC) simulations

•             Calculating Diffuse Scattering from Disorder Models.

•             Model Refinement: Quantitatively refining complex disorder models against experimental data using Reverse Monte Carlo (RMC) algorithms as implemented in e.g. in RMCProfile, using DMC as implemented e.g. in DISCUS and 3D−ΔPDF fitting as implemented e.g. in yell.

This workshop is ideal for graduate students, postdoctoral researchers, and established scientists in chemistry, physics, and materials science who are interested in characterizing disordered materials. It is designed for both newcomers to the field of diffuse scattering and those with some experience who wish to deepen their practical modelling skills. A basic understanding of crystallography is necessary, but no prior experience with diffuse scattering analysis is required.

August 10, 2026 All Day (Exact Times TBA)

Registration Rate: $50 USD [Coffee Service & Lunch Included]

Primary Organizer: Horst Puschmann

We warmly invite you to join us for a full-day Olex2 workshop at the IUCr 2026 Congress in Calgary. Whether you are just beginning your journey in crystallography or are already an experienced user of Olex2, this workshop offers something valuable for everyone.

Olex2 has become one of the most widely used software environments for small-molecule crystallography. It provides an intuitive interface for structure solution and refinement. It also offers powerful tools for visualisation, analysis, and reporting.

The day starts with an accessible Olex2 introduction for newcomers, covering installation, navigation, and key steps in routine structure determination.

We will then address more complex examples, examining disordered structures and learning to identify issues with models or diffraction data. We will also make use of non-spherical form factors in the Quantum Crystallographic refinement of structures (NoSpherA2).

We expect around 60 participants. This size creates an environment that is both large enough for lively discussions and small enough for individual attention. The atmosphere will be friendly and supportive. We encourage learning and exchange across all experience levels.

While there will be hands-on components, some parts of this workshop will be ‘lecture style’. This allows us to pack in many useful tips and tricks. It’s hard to achieve this when the entire workshop is hands-on.

Bring your challenging structures—we’re happy to help during the workshop or throughout IUCr.

By the end of the day, beginners will feel confident using Olex2 for routine crystallography. Experienced users will leave with fresh insights and new techniques. Most importantly, everyone will have had the chance to connect with the wider Olex2 community.

Come and engage with Olex2—a tool designed by crystallographers, for crystallographers. It helps you make the most of your data, no matter your level of expertise. It will be fun!

August 10, 2026 (Exact Times TBD)

Registration Rate: $50 USD [Coffee Service & Lunch Included]

Primary Organizer: Dibyendu Bhattacharyya

X-ray absorption spectroscopy with highly intense X-ray sources from synchrotron radiation and X-ray free electron laser has emerged out as one of the powerful element specific characterisation tools that can yield a wide range of information including oxidation states, coordination environment, hybridization of orbitals and most importantly local structures around each element species present in a material. The above characteristic along with the fact that it can be applied to any form of material viz. amorphous, polycrystalline, nanocrystalline, powders, thin films, polymers, surfaces, solutions etc. has made it an essential tool of modern material characterisation. XAS is thus being used in investigation of materials used in all technological fields including materials used for energy generation and storage, for mitigation of environmental pollution, materials used in healthcare, quantum materials, materials used for large data storage devices etc. Furthermore, since in most cases XAS does not require any particular experimental conditions, such as high vacuum, it can be applied to the actual experimental condition of a chemical reaction and is perfect for investigating materials under operando/in-situ conditions and thus is being widely used for exploring structure-property correlations in real time. For crystalline materials also it is often used as a complementary tool to long range techniques like X-ray diffraction/crystallography for obtaining full structural information.

This workshop is intended to be an introduction to X-ray Absorption Spectroscopy principles and techniques for crystallographers with tutorials and hand-on-training session on data analysis. The talks will be delivered by experienced XAFS professionals from all over the world and will 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 and chemical sciences.

August 10, 2026 (Exact Times TBA)

Registration Rate: $50 USD [Coffee Service & Lunch Included]

Primary Organizer: Georgios Varnavides

When a converged electron beam is scanned across a thin sample, beam-sample interactions scatter the incident wavefunction, encoding phase shifts that reveal structural information. Reconstructing these scattering sources at high resolution from intensity-only measurements of the transmitted probe presents a challenging high-dimensional inverse problem. Modern experiments record the full diffraction pattern of the converged beam at each scan position, producing four-dimensional scanning transmission electron microscopy (4D-STEM) datasets that capture both real-space and reciprocal-space information for structure determination, strain mapping, orientation analysis, and atomic-resolution diffractive imaging.

This hands-on workshop introduces participants to open-source Python software for simulating and analyzing 4D-STEM data. Interactive tutorials run on a cloud-based platform using MyST Markdown and Jupyter notebooks, allowing participants to continue using materials after the session. We will guide participants through dynamical electron scattering simulations using Bloch-wave and multislice formalisms, and provide experimental 4D-STEM datasets for multi-scale analysis.

Participants will learn to:

o             Understand imaging and diffraction principles in STEM

o             Perform multislice simulations of atomic-resolution STEM and 4D-STEM experiments

o             Simulate dynamical electron diffraction patterns using Bloch-wave methods

o             Analyze nano-beam 4D-STEM datasets for strain and orientation mapping

o             Apply diffractive imaging methods—including center-of-mass imaging and ptychography—for phase retrieval and atomic-resolution structure determination

Target audience: Crystallographers and microscopists at all levels curious about electron diffraction's role in structural science. No prior electron microscopy experience required—only interest in learning how computational and experimental tools can complement traditional structure determination approaches.

August 10, 2026 (Exact Times TBA)

Registration Rate: $50 USD [Coffee Service & Lunch Included]

Primary Organizer: Nan Zhang

Join us for a workshop dedicated to bridging the gap between material science and crystallography. The discovery and development of next-generation materials increasingly depend on a deep, atomic-level understanding of their structure. Conversely, the pressing challenges posed by these complex, often disordered materials are driving the innovation of cutting-edge characterization techniques.

This one-day workshop is designed to create a dynamic forum for crystallographers and material scientists to connect, collaborate, and cross-pollinate ideas by illustrating how material challenges can be solved by crystallography methods and how research on material science can drive technique developments in crystallography. It also aims to introduce crystallographers to novel material systems where their expertise can address open questions.

Our program is divided into two sessions to provide a comprehensive learning and networking experience. The Morning session: Materials in Focus is focused to the introduction and discussion of emerging functional materials. Leading material scientists will present their most compelling research questions, highlighting the critical structural mysteries that affect performance and require crystallographic solutions. The Afternoon Session: Techniques in Action discusses the advanced tools that can illuminate these challenges. This session will showcase the application of powerful crystallographic techniques. Experts will demonstrate how these methods can decode complex structural features across length and time scales.

This workshop welcomes all congress attendee, especially crystallographers seeking to apply their skills to impactful, real-world problems and expand their methodological toolkit, materials scientists and chemists who want to deepen their understanding of how advanced structural characterization can accelerate their research, and young researchers looking to gain a competitive edge by understanding the intersection of these two critical fields.

August 10, 2026 (Exact Times TBA)

Registration Rate: $50 USD [Coffee Service & Lunch Included]

Primary Organizer: Sarah Bowman

The Biomolecular Crystallization Workshop will cover a wide range of topics focused on crystallization. The workshop will begin with discussion of sample preparation needs for biomolecular crystallization. We will survey different approaches to crystallization, from high-throughput methods to find initial hits to optimization. We will discuss methods for generating large crystals for neutron crystallography. We will also explore the emerging field of micro and nanocrystallization. There has been an explosion in leading edge techniques that require ultrasmall biomolecular crystals, from serial synchrotron experiments at microfocus beamlines, to serial femtosecond crystallography at XFELs, to electron diffraction using CryoEM instruments.  The workshop will cover methods to crystallize biomolecules in a wide size range, from submicron to 100s of microns, as well as best ways to detect and handle these materials. We aim to have a breadth of workshop instructors from different fields and with different expertise from a wide range representative of the international community engaged in crystallizing biomolecules.

August 11, 2026 (Exact Times TBA)

Registration Rate: $50 USD [Coffee Service & Lunch Included]

Primary Organizer: Andrew Götz

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

Open science is a force for good and an enabler of research, irrespective of economics or politics. It is a value for the long-term which needs to be protected from short term interests. It is by definition a global endeavour and is driven by open access, open data, open software, and open infrastructure. For open science to thrive, open assets need to be produced, managed and made available in a coordinated manner. There are large-scale initiatives now beginning to produce systems to coordinate open data, and these are invariably funded by national or regional scale organisations. There is some general coordination of these initiatives through global organisations such as CODATA, RDA, and governments, however it is also imperative to coordinate at a disciplinary level and this workshop is intended to foster these connections. This is a highly general topic applicable to all commissions generating data, software, infrastructure and publications. The IUCr has an important role to play in ensuring publications are open access and linked to FAIR data and metadata accessible through open infrastructures like open science clouds.

The workshop will address all aspects of open data including making data open at different stages of processing data from raw to results, the role of journals in making data open, and the impact of sovereignty on open science. Submissions on all of these topics are welcomed. The global aspects of open science will be emphasized with invited speakers selected to show global representativeness. Speakers will highlight the current state of open science in crystallography and how it has evolved since the last IUCr General Assembly in 2023. We are seeking talks on success stories but also challenges faced by the different IUCr communities. The overall aim of the workshop is to share solutions and practices on how to make open science the new normal globally.

*Open science outlook 1: status and trends around the world, UNESCO (2023), https://doi.org/10.54677/GIIC6829

August 11, 2026 (Exact Times TBA)

Registration Rate: $25 USD [Coffee Service & Lunch Included] - Thanks to generous sponsorship from the non-profit CCDC there is a reduced cost to attend this workshop.

Primary Organizer: Ilaria Gimondi

The Cambridge Structural Database (CSD), the largest curated database for small-molecule organic and metal-organic crystal structure data, 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.

In this workshop, we will demonstrate how to search the CSD effectively using desktop software, web interfaces, and programmatic tools. Participants will explore advanced search capabilities in ConQuest and WebCSD, as well as more in-depth querying using the CSD Python API. The session will include practical tips and tricks for both new and experienced users. For those unfamiliar with Python, we’ll also highlight how generative artificial intelligence can assist in getting started with scripting using the CSD Python API. We will then introduce you to Mercury, the CSD portfolio software for visualisation and analysis of crystal structures. In particular, you will learn about components in Mercury that enable you to perform sophisticated solid state analysis, and intermolecular interactions and crystal packing assessment to investigate structural stability.

Attendees of this workshop will have the opportunity to try the functionality showcased through hands-on guided examples and to ask their questions to expert tutors.

In this one-day workshop you will:

•             Learn how informatics and data-driven approaches can be used to understand the solid state.

•             Learn how to use basic and more advanced functionality to effectively search the CSD, using different tools from the CSD Software.

•             Explore what tools are available in Mercury to investigate crystal structures and to assess their stability.

•             Learn about new functionality from the CSD software.

The workshop is presented by the Cambridge Crystallographic Data Centre (CCDC), the non-for-profit organisation that curate the CSD and develop the CSD Software.

August 11, 2026 (Exact Times TBA)

Registration Rate: $50 USD [Coffee Service & Lunch Included]

Primary Organizer: Matthias Zeller

Unlock the full power of single crystal diffraction by learning to refine structures confidently and efficiently in ShelXle [1]: the modern graphical front end for the SHELX suite [2]. Designed for newcomers and practicing users alike, this workshop blends fundamentals with advanced, real world strategies so you can go from first cycles to publication ready models with clarity and control.

What you’ll learn

•             Foundations made simple: Navigate the ShelXle interface, inspect electron density, and understand refinement metrics (R factors, wR2, GooF) and what they imply for model quality.

•             Rock solid models: Build chemically sensible structures with hydrogen placement, anisotropic refinement, and judicious use of constraints and restraints (e.g., DFIX, SADI, ISOR, SIMU).

•             Solving common challenges: Apply practical tactics for disorder (PART, occupancy refinement), twinning (TWIN/BASF), and handling difficult datasets without overfitting.

•             Modeling complex disorder with DSR: Learn how to integrate DSR (Disordered Structure Refinement) [3,4] into ShelXle for efficient, template based modeling of complicated disorder scenarios.

Who should attend Early career researchers, crystallography facility users, synthetic chemists, solid state scientists, and anyone who wants to strengthen their structure refinement skills. No prior ShelXle experience is required; basic familiarity with SC XRD data is helpful but not mandatory.

Format Live, instructor led sessions with guided demos and hands on exercises using curated training datasets. You’ll practice each step and leave with a repeatable checklist for your own structures.

What you’ll need A laptop with ShelXle and the SHELX programs installed (Windows, Linux, or Mac-OS X; instructions provided upon registration). If you wish, bring a small, non confidential dataset to apply newly learned techniques during the clinic segment.

Key takeaways

•             A clear refinement workflow you can trust

•             Practical tips for routine and tricky cases

•             Confidence in interpreting maps, metrics, and alerts—so you can refine faster and defend your decisions

Join us to elevate your SC XRD refinement.

[1] C. B. Hübschle, G. M. Sheldrick and B. Dittrich, (2011) J. Appl. Cryst. 44, 1281-1284.

[2] G. M. Sheldrick, (2008). Acta Cryst. A64, 112-122.

[3] D. Kratzert, I. Krossing, (2018) J. Appl. Cryst. 51, 928-934.

[4] D. Kratzert, J. J. Holstein, I. Krossing, (2015) J. Appl. Cryst. 48, 933-938.

August 11, 2026 (Exact Times TBA)

[Coffee Service & Lunch Included]

Primary Organizer: Benjamin Frandsen

Short-range magnetic correlations are crucial for understanding the behavior of many magnetic materials, because they often impact macroscopic properties and encode information about the underlying physics. Examples include geometrically frustrated magnets, where short-range correlations can manifest many-body quantum entanglement; magnetic van der Waals materials, where the spin correlations profoundly impact thermal and electrical conductivity; magnetic thermoelectrics, where short-range correlations can boost the thermopower; and many more.

Analyzing neutron diffuse scattering signals produced by short-range magnetism, historically a very challenging undertaking, has been transformed by new approaches, including reverse Monte Carlo (RMC) and mean-field theoretical analysis of diffuse scattering, as well as magnetic pair distribution function (mPDF) analysis. These new methods have enabled deeper and more quantitative understanding of local magnetic correlations and interactions than ever before, providing important new insights into the behavior of a wide variety of magnetic materials. With the development of open-source software packages such as SPINVERT, SPINTERACT, and diffpy.mpdf to make these techniques more widely accessible, a growing number of scientists have been using them in their research.

This workshop will provide attendees with the tools and understanding necessary to get started with diffuse magnetic scattering and mPDF analysis, or, for those with experience in this area already, push their existing projects forward. After introducing the theoretical aspects of neutron diffuse magnetic scattering and discussing practical considerations to ensure a successful experiment, the majority of the workshop will be spent gaining hands-on experience with software tools including SPINVERT (reverse Monte Carlo refinements of disordered magnetic structures), SPINTERACT (mean-field-like refinement of magnetic interactions against diffuse scattering data), and diffpy.mpdf (mPDF data processing and fitting). The hands-on training will include pedagogical tutorials as well as time for participants to analyze their own data with on-demand help from the workshop organizers.

August 10, 2026 Afternoon (Exact Times TBA)

Registration Rate: $0 USD - With full support from the Worldwide Protein Data Bank Foundation, there is no cost to attend this workshop.

[Coffee Service Included]

Primary Organizer: Christine Zardecki

Accurate, comprehensive capture, validation and biocuration of three-dimensional (3D) biostructure information and its distribution by the Protein Data Bank (PDB) are essential for maintaining a high standard data archive, and facilitating scientific breakthroughs from Agriculture to Zoology. Recognizing the growing demand for training in efficient structure deposition and validation, we propose an interactive half-day workshop to empower PDB depositors with essential skills for efficient submission of 3D structures from X-ray crystallography, 3D electron microscopy, and NMR with the highest possible quality.

Through a combination of short lectures and hands-on practical sessions, participants will gain proficiency in making successful PDB depositions using available tools for preparation of necessary data and metadata files consistent with requirements of the Worldwide Protein Data Bank OneDep system for complete deposition, rigorous validation, and expert biocuration. Participants will develop a comprehensive understanding of information presented within wwPDB validation reports and the importance in assessing data quality. Practical insights will be shared, enabling participants to confidently undertake and complete successful PDB submissions.

Workshop attendees will also become proficient in leveraging various features and tools integrated into the structure determination software packages and OneDep software system, including automatic initiation of new depositions using application programming interface (API) or using traditional web interface via ORCiD to create deposition sessions, and validating deposited data.

Upon workshop completion, participants will possess essential knowledge and skills to proficiently prepare PDB depositions, evaluate structure quality, and utilize OneDep features to streamline and optimize deposition processes.

This workshop, part of a wwPDB series, is intended for data depositors at all stages of the PDB deposition process, including those planning a deposition within the next year; those ready to deposit their first structure; and those having deposited a few structures but looking to prepare data more efficiently.

August 10, 2026 - Morning (Exact Times TBA)

Registration Rate: $25 USD [Coffee Service Included]

Primary Organizer: Ludmila Leroy

This hands-on workshop takes participants from data to structure across macromolecular and small-molecule crystallography and cryo-EM. It focuses on the design, execution, and evaluation of essential data analysis workflows, highlighting how variations in processing and computation parameters affect outcomes and how these workflows can be reliably reproduced and revisited over time. Participants will learn practical strategies for structuring their analyses to ensure long-term traceability and comparability. Through iterative workflows, we will run, re-run, and compare analysis jobs with different configurations while preserving reproducible environments and records for each iteration.

What You’ll Do

● Guided by presenters, participants will process data using automated jobs covering indexing, integration, structure solution, and refi nement.

● Through iterative analysis, we will adjust parameters, compare outputs, and evaluate workfl ow reproducibility to ensure that results can be reliably reproduced or revisited in the future.

● Advanced examples and interactive challenges will encourage deeper exploration, with optional post-session tasks for continued learning.

● All work will take place in the cloud using provisioned, isolated compute workspaces and shared collaborative environments for group exploration and reference data.

Who Should Attend

Crystallographers and structural scientists at all career stages interested in exploring reproducible, cloud-based workfl ows for data analysis. Early-career researchers are especially encouraged to attend; no extensive software experience is required, only curiosity and willingness to learn.

Compute resources with pre-installed software will be provided by DECTRIS CLOUD. Any laptop with a modern web browser and internet access is suffi cient to participate.

August 11, 2026 - Morning (Exact Times TBA)

Registration Rate: $25 USD [Coffee Service Included]

Primary Organizer: Andreas Keilbach

Understanding how complex fluids behave—how they flow, deform, and respond under different conditions—is vital in industries ranging from polymer processing and nanotechnology to biotechnology and medicine. Traditional rheology provides essential information on macroscopic flow behavior, but it often cannot reveal the microscopic or molecular structures that govern these properties.

That’s where RheoSAXS (Rheology with Small-Angle X-ray Scattering) and RheoSANS (Rheology with Small-Angle Neutron Scattering) come in. These advanced techniques allow simultaneous measurement of a material’s mechanical properties and internal structure, bridging the gap between macroscopic performance and nanoscale organization.

Why RheoSAXS and RheoSANS?

•             RheoSANS enables researchers to connect flow behavior with structural changes using neutron scattering.

•             RheoSAXS extends this capability to X-ray scattering, providing insights down to the nanometer or molecular scale.

Together, these methods make it possible to see how internal structural dynamics drive macroscopic rheological behavior—a breakthrough for designing next-generation materials and processes.

Expanding Accessibility

Once limited to large synchrotron and neutron facilities, these combined techniques are now becoming increasingly accessible in laboratory environments. This opens new opportunities for researchers and industries worldwide to apply RheoSAXS and RheoSANS directly to their own materials challenges.

What the Workshop Offers

This workshop will guide participants through:

•             The fundamentals of RheoSAXS and RheoSANS

•             The instrumentation and methods that make simultaneous measurements possible

•             Case studies and applications of RheoSAXS/RheoSANS

By bringing together theory, practice, and applications, the program will provide participants with the knowledge and tools to harness these powerful techniques in their own research and development work.

Who Should Attend

This workshop is designed for scientists, engineers, and industry professionals interested in connecting rheological behavior with micro- and nanoscale structure. Whether you work in academic research, industrial R&D, or applied materials science, you’ll gain practical insights into how RheoSAXS and RheoSANS can transform your understanding of complex fluids.

August 11, 2026 - Afternoon (Exact Times TBA)

Registration Rate: $25 USD [Coffee Service Included]

[Coffee Service Included]

Primary Organizer: Barbara Puhr

Most X-ray diffraction (XRD) studies are carried out under standard laboratory conditions - room temperature and atmospheric pressure. While these experiments provide useful insights, they don’t always capture the reality of how materials behave in everyday or industrial settings. Many natural and technological processes happen under very different circumstances, where factors such as temperature, pressure, humidity, or the surrounding atmosphere play a decisive role in shaping a material’s structure, properties, and performance. These environmental influences can cause changes that are sometimes reversible, sometimes permanent, and often complex, involving multiple intermediate phases. To truly understand how materials function in practice, it is essential to study them in situ, under the most important conditions.

Here, non-ambient X-ray diffraction (NA-XRD) offers a powerful solution. NA-XRD is a technique that allows scientists and engineers to observe materials transform under controlled conditions. By simulating environments such as high temperatures, variable humidity, or reactive gas atmospheres, NA-XRD provides a direct window into structural changes as they occur. The insights gained from such studies are invaluable - not only for advancing fundamental material science but also for optimizing industrial processes. From designing better semiconductors and catalysts to improving energy storage systems and coatings, the applications are wide-ranging.

This half-day workshop provides a comprehensive introduction to NA-XRD, covering both powders and thin films, and is tailored to benefit both newcomers and experienced users. The program begins with an overview of the core principles of NA-XRD. From there, the focus shifts to the practical aspects of setting up and conducting experiments, including diffractometer configurations, essential hardware (e.g. alignment tools, temperature sensors, and control systems) and software, and non-ambient attachments such as heating stages and reactor cells. In addition, the workshop will showcase recent technological advancements that are expanding the capabilities of NA-XRD and opening up new opportunities for research. Participants will gain practical guidance on how to overcome common experimental challenges and optimize their measurement strategies for more reliable and meaningful results. Key application areas will be explored in depth, including phase transitions, crystallinity evolution, and structural transformations under different environmental conditions.

This workshop welcomes participants from a wide range of backgrounds, including scientists and researchers in material science from both academia and industry. It is particularly relevant for graduate students, early-career and also experienced researchers, and others interested in advancing their knowledge of state-of-the-art diffraction techniques.

By combining fundamentals, experimental insights, and application-oriented examples, this workshop provides an invaluable opportunity to deepen expertise in NA-XRD.

August 11, 2026 - Afternoon (Exact Times TBA)

Registration Rate: $0 USD - With full support from the Worldwide Protein Data Bank Foundation, there is no cost to attend this workshop.

[Coffee Service Included]

Primary Organizer: Vallat Brinda

Structures of complex macromolecular assemblies are increasingly determined using integrative or hybrid methods (IHM), wherein complementary experimental and computational techniques are employed. In addition to traditional structure determination methods such as macromolecular crystallography, NMR spectroscopy, and three-dimensional electron microscopy (3DEM), complementary techniques (e.g., chemical crosslinking-mass spectrometry (Xlinking-MS), small- angle scattering, Förster resonance energy transfer, and chemical shift perturbation without NOE restraints) frequently contribute to integrative structure determination.

PDB-IHM, part of the Worldwide Protein Data Bank (wwPDB) Protein Data Bank (PDB) Core Archive, enables deposition, validation, biocuration, preservation, and dissemination of IHM structures. PDB-IHM infrastructure is supported by the IHMCIF data standard (an extension of the PDBx/mmCIF data standard underpinning the PDB) and software tools that ensure FAIR (findable, accessible, interoperable, and reusable) availability of integrative structural biology data. Importantly, integrative structures processed through PDB-IHM receive PDB accession codes and are archived alongside “traditional” single-method experimental structures in the PDB.

The primary goal of this workshop is to facilitate deposition of IHM structures using PDB-IHM functionality, thereby eliminating barriers to fully archiving these structures in the PDB and preventing data loss. Given the predominance of combined 3DEM/Xlinking-MS-based integrative structures, the workshop will highlight these use cases. Through a combination of short lectures and hands-on practical sessions, participants will learn about (a) IHM data deposition requirements, standards, and practices, (b) pre-deposition file preparation, (c) deposition process and workflows, (d) depositing structures through the web interface, (e) submitting multiple structures using an API, and (f) interpreting the information presented in wwPDB validation reports.

This workshop, part of a wwPDB series, will enable structural biologists to learn about the advantages of using the PDB-IHM system to make complete depositions of 3DEM/Xlinking-MS- based IHM structures and other types of integrative structures to the PDB.