IUCr Workshop 012 - From Open Data to Global Open Science

Tuesday Aug 11, 2026, 8:20 AM → 5:00 PM Canada/Mountain

Calgary

Andrew Goetz (ESRF), John Helliwell (University of Manchester)

NOTE: this is the DRAFT PROGRAM - not all speakers are confirmed

“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 : status and trends around the world, UNESCO (2023),  https://doi.org/10.54677/GIIC6829

8:20 AM → 10:15 AM Session 1: Open science in non-competitive research for a common good

Open science in non-competitive research for a common good

Aims: A leader in Open Science, for data depositor and re-user, is the Protein Data Bank founded in 1971 in which it was deemed that no one can have IP and patenting for example would be inappropriate. They have received public funding in a continuous manner throughout. Another well-known example from another community is the human genome where the public project shared its data immediately open.
Here the talks set the scene in various ways. The first talk by Kelly Cobey, winner of the Maddox Prize 2024, is on adopting Open Science at the Ottawa Heart Institute and reforming research assessment. The second talk by Kruna Vukmirovic is on the work by the IUCr as a leader in “open as possible”, over many decades eg starting with its Teaching Pamphlets and more recently its open dictionary and its open journal titles. The third is from the founding crystallographic database, the CSD, in Cambridge who have provided FAIR data for 60 years. Initially open but thanks to Mrs Thatcher who argued “if useful people will pay” they were sustained by subscriptions and are a charity and a not for profit.

Convener: Andrew Goetz (ESRF)

8:20 AM Opening Remarks

Speaker: Andrew Goetz (ESRF)

8:30 AM Open Science Research in Canada

Speaker: Amanda Rande (University of Calgary)

9:00 AM IUCR as a global community facilitator for the common good

Speaker: Kruna Vukmirovic (IUCr)

9:30 AM The Cambridge Structural Database: A Pioneer of FAIR Data for 60 Years

For 60 years, the Cambridge Structural Database (CSD)[1] has shown how a community can build and maintain a resource that is both accessible and genuinely usable. Long before the FAIR Data Principles were first formulated, the original vision for the CSD helped ensure that structural data is findable, accessible, interoperable and reusable. Today the database contains more than 1.4 million organic and metal-organic crystal structures, supported by persistent identifiers, standard chemical identifiers such as InChI, and rich metadata that can be understood by both humans and machines.
This presentation will outline how the CSD continues to support FAIR and sustainable data practices. Key elements include consistent use of standard formats, expert curation and programmatic access through the CSD Python API, all of which enable effective discovery and reuse of structural data and support modern data-driven research.
Looking ahead, global open science infrastructures are expanding through national research clouds and international coordination bodies, creating both opportunities and challenges. In this context, disciplinary exemplars remain essential. The CSD offers a long-standing model of how standards, stewardship and community partnership can support FAIR data at scale. This talk will consider how structural chemistry can contribute to the next phase of global open science and help make open practices the norm across the crystallographic community.

[1] Groom, C. R., Bruno, I. J., Lightfoot, M. P., Ward, S. C. (2016). Acta Cryst. B 72, 171-179.

Speaker: Dr Suzanna Ward (CCDC)

10:00 AM Coffee break

10:15 AM → 12:15 PM Session 2: Geographic perspectives on FAIR and Open Data

Geographic perspectives on FAIR and Open Data
Aims: the goal of this session is to explore the global adoption and impact of FAIR and Open Data practices globally with reviews from multiple regions around the world. Speakers are encouraged to provide evidence of adoption and their impact in their region and what could be done to improve the adoption of OS practices or rectify them if necessary.

10:15 AM The state of Open Science in Germany and the example of Daphne4NFDI

Speaker: Bridget Murphy (DESY)

10:45 AM The state of Open Science in Japan - TBC

Speaker: Genji Kurisu

11:15 AM The state of Open Science in the UK

Speaker: Simon Coles

11:45 AM The impact of the Crystallography Open Database on Open Science - TBC

Speaker: Saulius Grazulius

12:15 PM → 1:00 PM Lunch

1:00 PM → 2:30 PM Session 3: Supporting industry’s solutions to global problems; better batteries, better medicines, our climate

Aims: the aims of this session are to explore how industry has profited or not from Open Science and FAIR data practices. The speakers are encouraged to highlight their talks with examples and proposals of what actions should be undertaken to improve the adoption of OS practices in industry, how to make OS more industry friendly and how industry could profit more from OS and vice versa. Obviously, competition between companies, which is a good thing for seeking the best products for consumers, does mean that private research within them will be needed. This is the so-called competitive phase of industry research.
Light sources have a great deal of experience providing industry with the best possible analytical methods to support their pre-competitive as well as their competitive phases of work.

1:00 PM The impact of Open Innovation and Open Science in industry and vice versa - TBC

Speaker: Bernd Hinrichsen

1:30 PM Title to be announced later

Speaker: Lisa Keefe

2:00 PM The challenges of industry adoption of Open Science

Speaker: Elizabeth Shotton

2:30 PM → 2:50 PM Tea

2:50 PM → 4:50 PM Session 4: Policy makers; UNESCO, CODATA and the International Science Council

Rising above the national concerns are the international organisations. For crystallography this is IUCr of course. But across all the sciences and wider we have the UN and its subsidiaries UNESCO and the International Science Council and its committee for data, CODATA. IUCr sends representatives to these bodies.

2:50 PM Open publications and their underpinning data and open software code

I know that open research is a good thing to ensure my laboratory’s research findings are as reproducible as possible. Accordingly, as a laboratory leader, I have made all our scientific outputs as available as possible. This involved, as resources grew, such as open access of our publications, protein structure coordinates and structure factors free to deposit and use via the PDB and, as archiving technology expanded, raw diffraction data via e.g. Zenodo. Such an approach made our findings available to all researchers in whatever financial circumstances they found themselves in, useful to Global North and Global South research communities. As a scientific civil servant, I also championed that our beamlines at the UK SRS Daresbury be as accessible as possible including by telepresence thus joining the global instrumentation commons. In one project theme we developed and extensively validated software (the Daresbury Laue software) and made the source code openly available. This action allowed prompt development of synchrotron and neutron Laue macromolecular crystallography at the world’s central facilities. Occasionally our research was of educational and public interest, and we issued press releases and gave public lectures explaining our results, as Einstein said, “as simply as possible but no simpler”. We had fun with our public lecture titles attracting enthusiastic audiences to such as “Why do lobsters change colour on cooking?”. Our SRS beamlines were successful, and we created the Daresbury Analytical and Research Technical Services (DARTS) for access by industry to use them to support their confidential i.e. closed research in developing and improving their products. As consumers we can choose which product suits us; this I define as the Public Good. In recent years I have represented IUCr at UNESCO’s Working Groups on Open Science and whose definition of open science was not at all the same as I followed in the decades of my science career in open research for reproducibility. My work with DARTS for industry resonates with the UN Sustainability Development Goal 9 for industry. Recently two of my books featured in a breach of copyright class action lawsuit involving 500,000 pirated books. This high-profile legal case shows tensions between data reuse and copyright. To conclude, this whole scene of open science has diverse interpretations and is an evolving one.

Speaker: John Helliwell

3:20 PM Global Open Science in China - TBC

Speaker: :ili Zhang

3:50 PM Global Open Research Commons (GORC) and its applications - TBC

Speaker: Charles Woodford (RDA)

4:20 PM Open Discussion

Speaker: Andrew Goetz (ESRF)