Physical Sciences Data Infrastructure (PSDI)
Published July 16, 2025 | Version v1
Event Open

PSDI Materials Community Workshop 2025

Description

PSDI Materials Community Workshop 2025-06-16 to 2025-06-17

Location: Manchester, UK
Host: Henry Royce Institute, Royce Hub Building, University of Manchester
Key organisations/institutions: Physical Sciences Data Infrastructure (PSDI), Science and Technology Facilities Council (STFC), The University of Southampton, Henry Royce Institute for advanced materials (Royce), The University of Manchester

This record contains a summary of the workshop and presentations presented at the event.

Post-workshop summary

Workshop summary

The Physical Sciences Data Infrastructure (PSDI) Materials Community Workshop was held on 16th and 17th June 2025 with the Henry Royce Institute for advanced materials (https://www.royce.ac.uk/), hosted at the Royce Hub Building at the University of Manchester, Manchester, UK. The aims of the workshop were to elucidate the state of the art in data standards and technology in materials science, and to inform future work. Presentations and group discussions covered various topics: 

1. Data standards and ontologies 
2. Community platforms for sharing and processing data 
3. Frameworks for automating workflows 
4. Applications of machine-learning to materials data 
5. Recent work by PSDI and the European consortia NFDI and DIAMOND

Feedback

Our participants have a relatively even spread of interest in the topics at the workshop (20%-33% interest for each topic), with a slightly higher interest in data-driven applications and ML (33%). Most of them mentioned their praise to the diversity of speakers and fields of study. They would like to see more discussions, requirements gathering activities, and perhaps hands-on workshops. More than half of them like to see a larger and more open registration event next year (57%) and they rated 8/10 on the likelihood that they will recommend the next-year event to a friend or colleague. 

Presentations

Individual licensing terms for each uploaded presentation

  • MatFlow: A Python API for computational Materials Science workflows, CC BY-SA
  • PSDI and materials metadata to enable data search, CC BY
  • Database for the solid-state Nuclear Magnetic Resonance (NMR) community, CC BY-SA
  • Materials knowledge and data representation with a European ontology ecosystem, CC BY
  • CDIF-4-XAS: A semantic framework to facilitate XAS data interoperability, CC BY
  • Harnessing the Power of Large Language Models for Materials Science, CC BY-NC
  • Reproducibility with Workflows and RO-Crates, CC BY-SA
  • datalab: Decentralized materials research data management, curation & dissemination
    for accelerated discovery, linked and found at doi.org/10.5281/zenodo.15676125

Programme

Only presentation titles and speakers

Day 1

Title Speaker

Introduction to PSDI

 Wenkai Zhang

PSDI and materials metadata to enable data search

 Aileen Day

Materials knowledge and data representation with a European ontology ecosystem

 Gerhard Goldbeck

CDIF-4-XAS a semantic framework to facilitate XAS data interoperability

 Abraham Nieva de la Hidalga

PSDI Services

 Vasily Bunakov

Repository Infrastructure and Reproducible Polymer Data

 Izzy Cooley & Weiling Wang

datalab: Decentralized materials research data management, curation & dissemination
for accelerated discovery

 Matthew Evans

NOMAD: An Extensible Ecosystem for FAIR Research Data Management

 Jose Antonio (Pepe) Márquez Prieto

Magres Database for the solid-state Nuclear Magnetic Resonance (NMR) community

 Sathya Sai Seetharaman

Group discussion

 All participants

Day 2

Title Speaker
Reproducibility in Catalysis Research with Managed Workflows and RO-Crates Patrick Austin
MatFlow: A Python API for computational materials science workflows Stavrina Dimosthenous & Aman Goel
Data to Knowledge for Machine Learning Interatomic Potentials Alin Elena
TopoStats: an open-source Python toolkit for analysis of AFM images Sylvia Whittle & Laura Wiggins
Data Driven Materials Design Keith Butler
General learning of Electric Response in Inorganic Materials Bradley Martin
Harnessing Large Language Models to Extract
Complex Concentrated Alloy Properties from Scientific
Literature for Materials Science and Engineering		 Joshua Berry
DIAMOND: Accelerating Materials Innovation through Data, Code, and AI
A French Initiative to Build the Next-Generation Materials Discovery Platform		 Martin Uhrin
PSDI Cross-search demo Mehmet Giritli
Group discussion & Close All participants

Files

2025-06-17_psdi_materials_community_workshop_matflow_publish.pdf

Files (18.3 MB)

Additional details

Related works

Has part
Presentation: 10.5281/zenodo.15676125 (DOI)

Funding

UK Research and Innovation
Physical Sciences Data Infrastructure (PSDI) Phase 1 Pilot EP/W032252/1
UK Research and Innovation
Physical Sciences Data Infrastructure Phase 1b EP/X032701/1
UK Research and Innovation
PSDI Phase 1b EP/X032663/1