November 18th to 19th, 2021, saw a group of experts gathered in-person and virtually at Cosener's House, Abingdon for a workshop about data driven science at STFC aimed at assessing the current and future landscape. It was a technical meeting focused on raising awareness of national and international community requirements, and what STFC & national facilities can offer to address these needs.
The aim of this workshop was to bring together experts in classical and ab-initio simulations, and experimentalists to get an overview of the different methodologies used for generating atomistic models from the available data. Future development strategies in the field and collaborative ways of moving forward in partnership with the communities supported by CoSeC staff, CECAM1 (Centre Europeén de Calcul Atomique et Moléculaire) and STFC facilities were discussed. Special focus was placed on data-enabled science and various aspects of it, such as collection, management, analysis and interoperability based on artificial intelligence (AI). The workshop investigated avenues for closer collaboration between projects like NOMAD2, MaX(AiiDA)3, Materials Cloud4, OpenKIM5, and high-quality computational materials-science data now available to the scientific community.
The workshop was invitation-only to keep the discussion focused on the future direction of experiment-theory-data collaborations in STFC and the wider UK academic community. There were 30 participants, 15 of whom attended in-person, and five of the 15 virtual attendees were international. The speakers included: Gábor Csányi (University of Cambridge), Giovanni Pizzi (MaX), Keith Butler (STFC-Scientfic Computing), Tim Snow (Diamond), Thomas Holmrod (ESS6), Tom Burnley (STFC-CCP-EM7), Robert McGreevy (STFC-ISIS/Ada Lovelace Centre), Mark Basham (RFI8), Tom Headen (STFC-ISIS), Jacqui Cole (STFC-ISIS/University of Cambridge), Ryan S. Elliot (University of Minnesota), Scott Woodley (UCL), Albert Bartok-Partay (University of Warwick), Alexandre Tkatchenko (University of Luxemburg), Kristian Thygesen (DTU Denmark), Brian Matthews (STFC-PSDS9), Chris Pickard (University of Cambridge).
The presentations were embedded within very lively discussions throughout the meeting, and the information gathered from this internal event will be used to inform the application for a more international and wider CECAM flagship proposal.
1CECAM
2NOMAD
3MaX(AiiDA)
4Materials Cloud
5OpenKIM
6ESS
7CCP-EM
8The Rosalind Frankln Institute
9PSDS
