The ADD2022 School and Conference aim to deepen the understanding and to further the training of the various communities working on real-space data analysis for neutron and x-ray diffraction techniques.  Fourier transformation of diffraction data into real-space, traditionally used for the structural determination of liquids and glasses, is now increasingly employed for partially-disordered crystalline powder samples, as well as for single-crystal samples exhibiting some local atomic disorder, and most recently for short-range spin-spin correlations in disordered or frustrated magnetic systems (in the case of neutron diffraction).

The scientific scope of ADD2022 pertains to both x-ray and neutron diffraction techniques, and will again include single-crystal diffuse scattering as an integral part of the School and the Conference. Note that we also welcome presentations and participants in the field of e-beam diffraction having real-space analysis techniques.  The School proposes pedagogic lectures on real-space data-analysis techniques followed by 9 separate sessions of hands-on tutorials for training with various data-modelling software packages: DiffPy-CMI, diffpy.mpdf, DISCUS, Dissolve, EPSR, PDFgui, RMCProfile, Spinvert and Yell.  The Conference proposes 8 invited talks and about 16 additional oral contributions, as well as a poster session.

The Fourier transformation of diffraction data into real-space produces a Pair-Distribution Function (PDF) that provides a model-independent "snapshot" of the local structure within the sample.  The PDF(r) thus probes both static and dynamic atomic correlations (and also magnetic spin-spin correlations in the case of neutron diffraction).  The so-called "PDF-analysis" technique is therefore complementary to the well-known Rietveld method of refining diffraction data in Q-space that provides a space-time averaged picture of the sample's structure.  PDF-analysis now enjoys a wide field of application, in particular to nano-structured materials.

Building on the success of our previous ADD workshops in Grenoble (ADD2019 of 17-22 March 2019, ADD2016 of 7-11 March 2016, ADD2013 of 18-22 March 2013, ADD2011 of 12-14 October 2011), the ADD2019 School+Conference will start Sunday evening 16 October 2022 and finish Friday afternoon 21 October, a full 5-day programme that includes 2-1/2 days for the School followed by 2-1/2 days for the Conference, basically the same format as for ADD2019.

As compared to ADD2019, the 2022 edition includes two additional hands-on tutorials: (1) Dissolve, which builds on the success of EPSRÂ and employs similar techniques, but utilises a full classical forcefield and is extensible to multi-configuration, million-atom simulations, and (2) diffpy.mpdf, which as an extension module of DiffPy-CMI allows for real-space modeling of local magnetic spin correlations.

And as for ADD2019, ADD2022 also features pedagogic lectures on nitty-gritty data-reduction and data-correction techniques for x-ray and neutron diffraction as concerns liquids/glasses, disordered crystals and single-crystal diffuse scattering.

Real-space analysis of diffraction data deals with general structural concepts such as atomic/spin distribution functions and structural/magnetic correlation lengths, and now employs standard formulae common to neutron, x-ray and other diffraction techniques.  It therefore facilitates a synergetic convergence of hitherto largely disjoint communities: liquids/glasses diffraction, crystalline powder diffraction, single-crystal diffuse scattering and diffuse magnetic scattering.

For the past three decades high pressure research has made breakthrough progress in many fields of science mainly due to the significant improvements in the high-pressure apparatus and developments of advanced static and dynamic probes. Most of the experiments at extreme conditions are very challenging and require dedicated techniques to collect crystallographic data with unprecedented speed and resolution to quantitatively characterize pressure/temperature induced transformations in the crystalline lattice. The tunability, brilliance, and collimation of synchrotron X-ray sources provides scientists with unique capabilities for probing the structural, chemical, and physical properties of various types of materials in-situ at extreme pressure, temperature, and strain with ultra-high spatial, temporal and energy resolution. However, in many cases the complex energy landscapes of multicomponent chemical systems require the use of the predictive power of computational methods that play an essential role in extreme-conditions crystallography coupled with physical experiments.

The purpose of the 2022 workshop of the International Union of Crystallography (IUCr) Commission on High Pressure is to bring together researchers who apply extreme-conditions crystallography in combination with other experimental and computational methods to study a wide range of material properties covering various fields of science, including condensed-matter physics, solid-state chemistry, geophysics, materials science, biology, nanotechnology etc. The workshop aims to facilitate extensive discussion and interdisciplinary collaboration.

Students, postdocs and early carrier scientists in particular will find this workshop helpful in gaining improved familiarity with available state-of-the-art methods and how they can be applied to their research.

We plan to organize a tour to the relevant APS beamlines for workshop attendees (pandemic permits) and a half-day tutorial with hands on examples.

Dear Colleagues,

It is our great pleasure to announce the 'IEEE Around-the-Clock Around-the-Globe (AtC-AtG) Magnetics Conference 2022', a virtual event hosted by the IEEE Magnetics Society covering the vast field of magnetism. Following the great success of the previous editions, this unique 24-hour non-stop virtual conference will take place on August 31st, 2022, with contributions from speakers spanning six continents.

The AtC-AtG Magnetics Conference offers a diverse and inclusive virtual environment that foments collaboration between junior and senior researchers across the many subfields of magnetism. The invited speaker lineup includes both junior and senior scientists with outstanding research contributions. More information can be found on the dedicated conference website.

Join us by registering through our website before 24th August!Â

Highlights:

 - Invited talks from leading experts in magnetism

 - Covers all continents and time zones

 - Interactive online broadcasting with questions and discussions

 - Student presentation and poster awards

 - NO REGISTRATION FEE

Call for Abstracts:

Abstract submission for the contributed talks at AtC-AtG Conference is now open! Young researchers are encouraged to submit abstracts (oral and poster) and join us on this fantastic platform to meet researchers worldwide!

The abstract template and submission form are available on our website. Submissions close on June 12th!

Looking forward to seeing you all connected!

Best Regards,

On behalf of the AtC-AtG Organization Committee (2022)

The 6th Microscopy Characterisation of Organicâ€"Inorganic Interfaces (MCOII) meeting will again be hosted virtually, but it will keep the main goals and aspirations of all the previous editions.  We will use the advantages of the virtual format and this time not only connect experts from different branches of the microscopy community (the life sciences and materials science) but also bridge two continents in a joint discussion on the challenging but increasingly important topic of studying hybrid organicâ€"inorganic materials.

The transatlantic scientific organiser team of Nadja V. Tarakina (MPIKG, Germany) and Lena F. Kourkoutis (Cornell University, USA) have put together an exciting two-day programme. As usual, the first day will be more general, covering a broad range of microscopy approaches (correlative microscopy solutions, in-situ gas and liquid microscopy methods, low-voltage electron microscopy and many more) in the context of imaging hybrid and soft matter.

On the second day, the special Focus Lecture Series will provide an in-depth view on "Advances in Analytical Cryo-Electron Microscopy: From sample preparation to data acquisition to data analysis”. Cryo-electron microscopy has transformed life sciences by enabling the structure of macromolecules to be imaged down to the atomic scale. Recent developments in instrumentation and techniques have opened new opportunities for scientific discovery not only in life sciences but also in physical sciences and in areas where the two fields intersect. This lecture series will bring together world-leading experts in analytical electron microscopy, highlighting the latest achievements, new opportunities and outstanding challenges in probing beam-sensitive and hybrid materials and their interfaces.Â

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The 30th Annual Meeting of the German Crystallographic Society (DGK 30), which will take place in the historical main building of the Ludwig-Maximilians-University in Munich, will feature presentations and discussions of recent and exciting results of research on crystallographic topics.

Subjecting matter to extreme conditions reveals a multitude of fascinating phenomena, and is applicable to a wide range of disciplines. From the extremophiles that exist in the deepest depths of our oceans to the exotic new materials that are made when atoms are pushed ever closer together, understanding the structure of materials at extreme conditions affects Biology, Chemistry, Physics, Geoscience and Material Science. In order to achieve its goals, high pressure research has been always at the vanguard of technical progress. It is a discipline in which equipment plays a particularly important role. State-of-the-art diamond anvil cells can now achieve megabar ranges of pressure, millions of times atmospheric pressure, with this beaten by an order of magnitude in dynamic compression experiments. In this manner, scientists are able to mimic the conditions in the interiors of giant planets. Nature is even more ambitious, as in the stars petapascal pressures (the order of tens to hundreds billion atmospheres) are reached. In the laboratory, we can even create conditions of pressure, temperature and magnetic fields that are not found naturally, allowing us to complement nature to explore more exotic phases of matter.

Therefore, the course will cover broad ground in the application of extreme conditions crystallography. The topics will span from fundamentals of high-pressure single crystal and powder diffraction, to presenting the many flavors of static and dynamic compression, to reviews of sources for extreme conditions work (synchrotrons, neutrons and free electron lasers). Complementary experimental (Mössbauer spectroscopy, X-ray magnetic circular dichroism, X-ray absorption spectroscopy, inelastic scattering) and computational methods will also be discussed. Diffraction analysis on the structure of liquids, glasses and nanocrystalline materials as well as multigrain crystallography will also be introduced. The lectures will be harmonized with the related sessions of interactive tutorials, providing hands-on experience to the attendees. These workshops will be focused on basic laboratory skills and the elements of data processing software related to the high pressure.

This year's online workshop will be two weeks long, bringing together leading experts in the field of MX to teach best practice in data collection and analysis. Open to PhD students, postdocs and young researchers bringing their own crystals or data.

We will be holding a Rigaku School for Practical Crystallography on basic topics in crystallography from January 10-14 and 17-21, 2022 from 0800-0930 CDT. (Use this Time Zone converter to determine your local time.)

The majority of the time will be spent on small molecule crystallography. This is a great opportunity for people interested in crystallography to gain a basic foundation of single crystal analysis from a practical point of view.

We also recognize that some students may not be able to join the live lectures by Zoom. We will make recordings of the lessons available for download shortly after the lectures so that students can keep up with the School and take the exam in the same manner as those who attended the live lectures. However, in order to take the exam and receive a certificate of achievement, you will need to register for the School here.

We will be holding a Rigaku School for Practical Crystallography on basic topics in crystallography from January 10-14 and 17-21, 2022 from 0800-0930 CDT. (Use this Time Zone converter to determine your local time.)

The majority of the time will be spent on small molecule crystallography. This is a great opportunity for people interested in crystallography to gain a basic foundation of single crystal analysis from a practical point of view.

We also recognize that some students may not be able to join the live lectures by Zoom. We will make recordings of the lessons available for download shortly after the lectures so that students can keep up with the School and take the exam in the same manner as those who attended the live lectures. However, in order to take the exam and receive a certificate of achievement, you will need to register for the School here.

The two-day workshop will showcase the structural study of Bragg and diffuse scattering from single crystal neutron diffraction using advanced software tools in JANA2020 and RMC-discord. Topical lectures will cover concepts and applications of symmetry relationship to solve and refine complex crystal structures from Bragg diffraction, including twinning, modulated structure associated with local ordering, charge and magnetic phase transitions using the JANA2020 program. A new program rmc-discord recently developed for Reverse Monte Carlo refinement of diffuse scattering from three-dimensional single crystals data will be introduced for the first time. Hands-on tutorials on JANA2006 and 3D RMC refinements will be provided. Additional instructions will show how data can be further analyzed in other programs. Both software programs will be available for download.

Confirmed Speakers:Â Vaclav Petricek (Institute of Physics, Czech Republic);Â Margarida S. Henriques (Institute of Physics, Czech Republic);Â Zachary Morgan, Neutron Scattering Division, ORNL;Â Feng Ye, Neutron Scattering Division, ORNL;Â Xiaoping Wang, Neutron Scattering Division, ORNL

Wednesday, 7th July from 10am to 11.30am (BST)

In this virtual workshop you will explore how to use Mogul to assess the geometry of a molecule using the information in over 1.1 million structures in the CSD by learning:

• How to run a geometry check in Mercury.
• How to launch Mogul from Mercury.
• How to interpret the results obtained.
• How to restrict the geometry check to a specific feature of a molecule loaded.

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Requirements:

• Feeling comfortable with basics of Mercury visualisation:
  • Navigating the Mercury interface.
  • Editing styles, and colours.
  • Displaying packing diagrams.

If not, consider reviewing our self-guided visualisation workshop before the event.Â

• A current, valid CSD licence - CSD-Core or above.

The format of the workshop is online (using Zoom) and is scheduled to take place on March 16, March 17 and March 18 from 12:00 PM (ET) to 6:00 PM (ET) for all three days. There is no fee to participate in the workshop. For each session, there will be up to 9 presentations and 2 discussion sessions. We would like to encourage participation from synchrotron facilities worldwide.
 
 

 Synchrotron Radiation Macromolecular Crystallography has been on the forefront of biological studies requiring access to structural information. It has seen several major updates and new developments ranging from sample standards, robotic sample changers, micro-focus beamlines, pixel array detectors to distributed and automated data processing, and the list goes on. In the last few years, several major facilities began operation and a few more were upgraded to what is the state of the art today. Along these upgrades, all facilities have updated and upgraded equipment, high performance computing and the associated software to allow researchers to continue pursuing the most impactful areas of life science research. In the coming years, more facilities will be upgraded, including two in the US.

All of these advances are required for groups from academia and industry to increase their rate of discovery, relying on either the brightest beams to tackle the most challenging projects, or on higher levels of automation, so that researchers can not only achieve more, but most importantly can invest valuable time in tackling the difficult projects and rely on automation for their other projects.

In this workshop, we will have presentations dealing with sample automation and standards (March 16; chair Jean Jakoncic), about high data rate MX analysis (March 17; chair Dale Kreitler), and on user interfaces and remote access (March 18; chair Martin Fuchs). In all sessions, we will emphasize the current state of the art and planned upgrades. Ideally, we would like the spirit of the workshop to be cooperative, even sparking collaborations to elaborate common solutions to deal with common problems.
If you are interested in contributing at any of the 3 sessions, please send requests to: [email protected]

7th joint Diamond-CCP4 Workshop

 Bringing together leading experts in the field of MX to teach best
practice in data collection and analysis, this course is aimed at PhD
students, postdocs and early career scientists who have a focus on
structural biology.

The workshop will take place online via Zoom over the course of two
full weeks, as well as a preparation day in advance of the workshop.
It is essential that applicants commit to attending the workshop in
its entirety. Please note below the workshop days and timings
involved:

- Preparation day: Monday 23 November 2020
- Week 1: Monday 30 November to Friday 4 December 2020
- Week 2: Monday 7 December to Friday 11 December 2020
Each day will begin at 08:45 and will finish at 17:15 (GMT - UK Time)

Some prior experience of crystallography and data collection is
expected, and those who can bring an interesting project with them
(crystals and possibly previously collected datasets) will be given
priority.

There is no fee to attend this online workshop, however attendance
will be subject to an application process and a letter of support from
the attendee's supervisor will be required. Both the application form
and supervisor's letter of support will need to be submitted by 17:00
(GMT) on Friday 16 October 2020.

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Satellite Workshop of the XXV IUCr Congress

"Macromolecular crystallography (MX) is the dominant means of determining the three-dimensional structures of biological macromolecules. Over the last few decades, most MX data have been collected at synchrotron beamlines using a large number of different detectors produced by various manufacturers and taking advantage of various protocols and goniometry. These data came in their own formats, sometimes proprietary, sometimes open. The associated metadata rarely reached the degree of completeness required for data management according to Findability, Accessibility, Interoperability and Reusability (FAIR) principles. Efforts to reuse old data by other investigators or even by the original investigators some time later were often frustrated. In the culmination of an effort dating back more than two decades, a large portion of the research community concerned with High Data-Rate Macromolecular Crystallography (HDRMX) has now agreed to an updated specification of data and metadata for diffraction images produced at synchrotron light sources and X-ray free electron lasers (XFELs). This Gold Standard will facilitate processing of datasets independent of the facility at which they were collected and enable data archiving according to FAIR principles, with a particular focus on interoperability and reusability. This agreed standard builds on the NeXus/HDF5 NXmx application definition and the International Union of Crystallography (IUCr) imgCIF/CBF dictionary and is compatible with major data processing programs and pipelines. Just as with the IUCr CBF/imgCIF standard from which it arose and to which it is tied, the NeXus/HDF5 NXmx Gold Standard application definition is intended to be applicable to all detectors used for crystallography, and all hardware and software developers in the field are encouraged to adopt and contribute to the standard." [A. Förster, H. J. Bernstein, A. Bhoemick, A. S. Brewster, S. Brockhauser, L. Geliso, D. R. Hall, F. Leonarski, V. Mariani, G. Santoni, C. Vonrhein, G. Winter, "A Gold Standard for Macromolecular Diffraction Data", in preparation]

This is a tutorial workshop presented by the developers of the Gold Standard to introduce the community to this important upgrade to the interoperability and reusability of macromolecular crystallographic data for both synchrotrons and XFELS,and to give the participants an opportunity to work with and comment on the Gold Standard. To widely share best practices for metadata recording, we encourage the participation of neutron and chemical crystallographers.

The workshop will function as a purely virtual meeting via Zoom from 9 am to 3 pm Prague time (3 am to 9 pm New York time, 8 am to 2 pm London time) on 14 August 2021 with two breaks. In order to participate and receive the Zoom meeting room URL and agenda, contact Herbert J. Bernstein, [email protected], giving your name, institutional affiliation and email address by no later than 6 pm Prague time (noon New York time, 5 pm London time) on Friday 6 August 2021. Registration is limited to 100 persons. There will be no additional fee for the workshop virtual meeting registration.

Reminder: The CommDat user forum is at https://forums.iucr.org

Satellite Workshop of the XXV IUCr Congress

Following on from a recent survey of the community, this full-day workshop is aimed at: (1) educating those who generate and deal in crystallographic data on best practices in data management; (2) how to communicate those best practices to students and other novice users; (3) discussing current practices in data archival; and (4) exploring current and future use cases for archival of raw data.

Attendees will gain an appreciation of the importance of archiving raw data and an understanding of how to archive their own raw data effectively. The workshop will lay the groundwork for a large-scale community driven effort to standardize small-molecule raw data archival with a view to ensuring that best practice in the laboratory leads to appropriate and FAIR availability of raw data to the wider community. A key goal is to explore how to make this process seamless and integrated with current facility, research and publishing practices.

Reminder: The CommDat user forum is at https://forums.iucr.org

The program will include sessions devoted to

• the methodology of PDF and its applications
• the specialities of electron total scattering data collection, processing and interpretation
• present modern software for ePDF calculation
• refinement of ePDF data
• applications of Debye scattering techniques for electrons
• ePDF calculation from textured diffraction data