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Physical Sciences Data Infrastructure
About PSDI
Governance
• Advisory Board
Our History
PSDI Phase 1
• WP1 - Management & Governance
• WP2 - Communications and Training
• WP3 - Platform Development and Operation
• WP4 - First Round Pathfinders
• WP5 - Future Pathfinders
• PSDI Phase 2
• Statement of Need
The Pilot
• Case Study 1: Data and simulation driven understanding of catalytic activity
• Case Study 2: Exploring CSD-Theory as a tool for assisting materials discovery
• Case Study 3: Combining data sources in Materials Physics
• Case Study 4: Spectroscopic data infrastructure
• Case Study 5: Data curation and availability at instrument-based facilities
Case Study 6: Process Recording and Digital Research Notebooks
Case Study 6 - Resources
• Astronomy
• CS6 - User Stories
• Chemistry 1
• Chemistry 2
• Chemistry 3
• Chemistry 4
• Different ways to record
• Geosciences
• Roles
• UI-UF1
• UI-UF2
• UI-UF3
• User Flows - Graphic Format
• User Flows - Text Format
• Case Study 7: Data trust, sharing & preservation
• Case Study 8: The Role of Structure in Physical Sciences Data Management
• Case Study Survey
• Industry Engagement
• Phase 1 Pilot Report
• Pilot Recommendations
• Pilot Team
Our Outputs
• Biomolecular Simulation
• Cross Data Search
• Data Conversion
• Data Revival
• Guidance and Training
• IDCC Workshop 5
• Showcase 2025
• Supporting AI Research
Townhall 2024
• BioSim workflows demonstrator
• Data to Knowledge demonstrator
• Format conversion demonstrator
• Gateway demonstrator
• Units, Symbols, and Terminology in the Physical Sciences in and for the Digital Era (D-UST)
Our team
• Abraham Nieva de la Hidalga
• Alin-Marin Elena
• Anna Croft
• Barbara Montanari
• Brian Matthews
• Chris Race
• Gemma Poulter
• Ian Bruno
• James Gebbie
• Jeremy Frey
• Juan Bicarregui
• Katy Dollin
• Kevin Ashley
• Leandro Liborio
• Mansoor Nellikkal
• Nicola Knight
• Samantha Pearman-Kanza
• Sathya Sai Seetharaman
• Simon Coles
• Vasily Bunakov
• Wenkai Zhang
• Who is PSDI for?
• CSD Remote Desktop Request
Community
Our Collaborators
• Biomolecular Simulation Data Resources (BioSimDR)
• CCDC
• CCDC
• CCP-NC
• CCP5
• CCP5
• CatalysisHub
• Data Revival
• Loughborough University
• Science and Technology Facilities Council
• The Digital Curation Centre
• The Digital Curation Centre
• The University of Sheffield
• UK Catalysis Hub
• University of Southampton
• PSDI 2025 Funded Partners
• Phase 2 Pathfinders
• Contact
• Cookies
Events
• Chemical and Materials Machine Learning School 2026
• Chemical and materials machine learning school 2025
• Exploring Data Curation and Management in Physical Sciences: PSDI Roadshow @ Cambridge
• Exploring Data Curation and Management in Physical Sciences: PSDI Roadshow @ Southampton
• How to solve a problem like Electronic Research Notebooks: a community ERN discussion
• IDCC26: Workshop 7 - Evolving data management plans
• Machine Learning for Atomistic Modelling Autumn School 2023
• Online Meeting on Electronic Research Notebooks: Implementation & Adoption Success Stories
• PSDI Showcase
• PSDI Townhall
• Polymer workshop - FAIR access for everyone
• Research Data in the Physical Sciences: A Forum for Librarians and Research Support Professionals
• Transitioning from FAIR to AI Ready Data in the Physical Sciences: A PSDI & AIchemy Workshop
• Units, Symbols, and Terminology in the Physical Sciences in and for the Digital Era
• Webinar - Once upon a data steward
• Webinar - Open Science Explained: Why it Matters and How to Get Started
• Webinar - Small habits for big impact: three small steps to promote research transparency
• Webinar: BioSimDR - A Collection of Data Tools and Infrastructure for Biomolecular Simulation
• Webinar: Breaking Data Silos - From static documents to living data
• Webinar: Data Revival
• Webinar: FAIR materials database for NMR Crystallography
• Webinar: From Project to Platform: New Resources on PSDI - Session 1
• Webinar: From Project to Platform: New Resources on PSDI - Session 3
• Webinar: Green Algorithms, Green DiSC and GREENER Principles: Making Computational Science more Environmentally Sustainable
• Webinar: How do we use metadata to plug your Physical Science data or software into PSDI?
• Webinar: Introduction to NOMAD
• Webinar: Introduction to PSDI
• Webinar: KnowLedger: An Open Ecosystem for Research Data Management
• Webinar: Pathfinder - Data to Knowledge
• Webinar: Pathfinder CCP-NC Database
• Webinar: Pathfinders - Biomolecular Simulation
• Webinar: Pathfinders - Catalysis
• Webinar: Pathfinders - Process Recording
• Webinar: Sample Tracking with Ampletracks
• Webinar: Seekest thou the road to, all that's digital and FAIR - the Ballad of the ELN Journey
• Webinar: Trusted and reproducible workflows for machine learnt interatomic potentials
• Webinar: Universal Usability
• Webinar: Using the Galaxy Platform in Large Scale Experiments
• Webinar: We can only have good science if we have good data - the case for data auditing
• Workshop: NMR Data Analysis of Paramagnetic Metal Complexes
• Workshop: Ontologies4Chem - Limburg, Germany
• Workshop: PSDI Community Workshop Southampton
• Workshop: PSDI community workshop - Edinburgh
• Funding Call - Terms and Conditions
• Get Involved
• Library of Use Cases
• News and Events
News and Updates
• An Interview with Dr James Gebbie-Rayet on the Creation of BioSimDB
• Are Chemists Sharing Their Homework?
• BioSimDR - A Collection of Data Tools and Infrastructure for Biomolecular Simulation: webinar recording available
• Breaking Data Silos - From static documents to living data: webinar recording available
• Data Conversion Service: Making Scientific Research Data Interoperable, Transparent and Reusable
• Data Revival: webinar recording available
• ERN Community Event: meeting recording available
• Edinburgh Open Research Conference 2024
• Event Funding Call
• FAIR materials database for NMR Crystallography: webinar recording available
• Green Algorithms, Green DiSC and GREENER Principles: Making Computational Science more Environmentally Sustainable
• How do we use metadata to plug your Physical Science data or software into PSDI: webinar recording available
• How do you implement an Electronic Lab Notebook? - The Southampton ELN trial and research
• Hybrid machine learning and quantum-informed modelling boosts solubility prediction for drug compounds
• Introduction to NOMAD
• Introduction to PSDI: recording available
• KnowLedger: An Open Ecosystem for Research Data Management
• Lab Horizons Magazine Issue 3 - May 2024
• Lab Horizons Magazine Issue 5 - September 2024
• Love Data Week 2024
• MADICES 2 Workshop 2024
• Mirror mirror on the wall, how do I make the FAIRest metadata of them all?
• Once Upon A Data Steward : webinar recording available
• Open Science Explained: webinar recording available
• PSDI Launches New Webinar Series: \xe2\x80\x9cFrom Project to Platform - New Resources on PSDI\xe2\x80\x9d
• PSDI Project Shows How Physical Sciences Data Can Be Made Ready for AI
• PSDI Updates: August 2023
• PSDI Updates: January 2025
• PSDI Updates: June 2023
• PSDI Updates: March 2024
• PSDI Updates: November 2023
• PSDI Updates: September 2023
• PSDI Updates: Webinars July 2023
• Pathfinder 1 - Data processing in Catalysis: webinar recording available
• Pathfinder 2 - Process Recording: webinar recording available
• Pathfinder 4 - FAIR Data for the Biomolecular Simulation Community: webinar recording available
• Polymer Workshop - FAIR Access for Everyone
• Preparing Researchers for the Digital Age
• Presenting at Lab Innovations
• Presenting at the ChemSpider Webinar Series
• Promoting Open & Transparent Research Practices in the Physical Sciences through PSDI
• Representing PSDI at the Future Labs, Automation & Technology Summit Europe 2023
• Samantha featured in Lab Horizons Magazine
• Scientific Integrity in the 1950s: A Story of Data and Discovery
• Seekest thou the road to, all that's digital and FAIR - the Ballad of the ELN Journey : webinar recording available
• The Bare Necessities: How to implement Electronic Lab Notebooks properly!
• The Development of the Chemists Notebook
• The Semantic Web is Dead - Long Live the Semantic Web The Future of Semantics in the Physical Sciences (and beyond!)
• The role of digital note taking for the 21st Century Scientist
• Towards data sharing service for Physical Sciences Data Infrastructure
• Trusted and reproducible workflows for machine learnt interatomic potentials: webinar recording available
• Two Articles by Samantha for Lab Horizons Magazine in February 2024
• UK Catalysis Hub and PSDI explore future collaboration on research data
• Universal Usability
• Upcoming webinar 28th March
• Visiting the CoRDI conference
• We can only have good science if we have good data - the case for data auditing: webinar recording available
• Webinar Announcement: Pathfinders
• PSDI Funding Call
• PSDI Publications
• Privacy policy
• Submit Use Case
• Terms & Conditions
PSDI What We Provide
• All Resources
Data Sources
• 2DMatpedia
• AFLOW
• AI Ready Datasets
• Alexandria: alexandria-pbe
• Alexandria: alexandria-pbesol
• BioSimDB (Biomolecular Simulations Database)
• Cambridge Structural Database (CSD)
• Catalysis Data Infrastructure (CDI) Data Objects
• Catalysis Data Infrastructure (CDI) Publications
• Chemical Availability Search (ChASe)
• Chemotion Repository
• Collaborative Computational Project for NMR Crystallography (CCP-NC) Magres Database
• Computational materials repository (CMR)
• Critical Micelle Concentration (CMC) Data Collection
• Crystallography Open Database
• Data to Knowledge Community Data Collections
• Example Galaxy XAFS RO-Crate Workflows
• Material Properties Open Database (MPOD)
• Material-Property-Descriptor Database
• Materials Cloud: 2D topological insulators
• Materials Cloud: Automated high-throughput Wannierisation
• Materials Cloud: CURATED covalent organic frameworks database
• Materials Cloud: Hidden spontaneous polarisation in the chalcohalide photovoltaic Sn2SbS2I3
• Materials Cloud: MC2D - Materials Cloud two-dimensional crystals database
• Materials Cloud: MC3D (PBE-v1) - Materials Cloud 3D Structures Database
• Materials Cloud: MC3D (PBEsol-v1) - Materials Cloud 3D Structures Database
• Materials Cloud: MC3D (PBEsol-v2) - Materials Cloud 3D Structures Database
• Materials Cloud: Pyrene-based metal organic frameworks
• Materials Cloud: SrTiO3-CeO2 interfaces
• Materials Platform for Data Science
• Open Materials Database: Open Materials Database (omdb) production database
• Physical Chemistry Properties Data Collection
• Physical Chemistry Properties Data Sets (PChProp)
• Project M: Calcium Carbonate Diffraction Datasets With Fit and Parameter Data
• Propersea (Property Prediction)
• STFC Open Data
• SimpNMR_DB (a Curated Database of SimpNMR Inputs)
• TEM-ParticlesDB: Next-Generation Transmission Electron Microscopy (TEM) images
• The Materials Project
• The Open Quantum Materials Database (OQMD): The OQMD
• Theoretical Crystallography Open Database
• novel materials discovery (NOMAD)
• open database of xtals: Google DeepMind's Gnome Dataset
• open database of xtals: Miscellaneous Materials Discovery Data
• open database of xtals: odbx
Guidance
• Chemistry and Materials Machine Learning School (CAMML)
• Cloud Based Jupyter aiida-gromacs Demo/Training
• Command Line: Bash and Git Skills4Scientists
• Data Visualisation Skills4Scientists
• Databases Skills4Scientists
• Digital Notebooks and ELNs Guidance
• Ethics Skills4Scientists
• Galaxy Training Network
• Galaxy Training Network: Finding the Muon Stopping Site
• Literature and Referencing Skills4Scientists
• Machine Learning Interatomic Potentials (MLIP) Training
• Making Electronic Supplementary Information (ESI) Machine-Readable Case Study
• Metadata Guidance
• Mini-Tutorials for XAFS RO-Crate Workflows in Galaxy
• MuDirac Documentation
• MuSpinSim Documentation
• PSDI Resources Guidance
• Python I Skills4Scientists
• Python II Skills4Scientists
• Research Data Management Guidance
• Research Data Management Skills4Scientists
• Resurrecting Second Harmonic Generation (SHG) Case Study
• Sharing Data and FAIR Guidance
• TEMPOS (Transmission Electron Microscopy Particle Outline Segmentation) Documentation
• Use of OneNote as an ELN Case Study
• User and Developer Guides for SimpNMR Software
• Version Control and Github Skills4Scientists
• Xray Larch Documentation
Resource Themes
• AI Ready Datasets
• BioSim (Biomolecular Simulations) Data Resources
• Case Studies: Discovering Value in Legacy Data
• Collaborative Computational Project for NMR Crystallography (CCP-NC)
• Container Image Registry
• CrystaLLM-pi (AI-driven Prediction of Crystal Structure from Composition and Experimental Data)
• Data Collections for Chemical Modelling
• Data Sources for PSDI Cross Data Search
• Data to Knowledge
• Galaxy Workflow Management System
• Machine Learning for Next-Generation Transmission Electron Microscopy (TEM)
• OPTIMADE Data Providers
• PSDI Data Conversion
• PSDI Data Revival
• PSDI Digital Lab Notebook Resources
• PSDI Knowledge Base Topics
• PSDI Skills4Scientists
• PSDI Subscribed Resources
• Project M: Calcium Carbonate Diffraction Datasets With Fit and Parameter Data
• SimpNMR (Software for Ab Initio-assisted Analysis of pNMR Data) and SimpNMR_DB (Curated Database)
• Thematic Portal (Catalysis Data Infrastructure Example)
• Universal Hyper Active Learning: A Data Pipeline to Accelerate Materials Discovery
Services
• CSD Software (Remote Desktop Access)
• Catalysis Data Infrastructure (CDI) Bibliographic Data Web Service
• Catalysis Data Infrastructure (CDI) Portal
• Collaborative Computational Project for NMR Crystallography (CCP-NC) 2.0 MagresView
• Collaborative Computational Project for NMR Crystallography (CCP-NC) MAGRES Database Search
• ELN Finder
• Galaxy API
• Galaxy Workflow Management System Service
• PSDI Community Data Collections
• PSDI Cross Data Search
• PSDI Data Conversion Service
• PSDI Data Revival Service
• PSDI Interactive Learning (Moodle)
• PSDI Knowledge Base
• PXRD-conditioned CrystaLLM-pi Web Application (AI-driven Prediction of Crystal Structure)
• Web Access to Cambridge Structural Database (webCSD)
• Web Access to Inorganic Crystal Structure Database (ICSD Web)
Tools
• Amber Plugin for AiiDA
• Collaborative Computational Project for NMR Crystallography (CCP-NC) MagresView 2.0 Library
• CrystaLLM-pi (AI-driven Prediction of Crystal Structure) Github Repository
• DL_MONTE Container Image (Docker format)
• DL_MONTE Container Image (SIF format)
• DSync (Data Transfer and Synchronisation) Container (Docker format)
• DSync (Data Transfer and Synchronisation) Container (SIF format)
• GROMACS Plugin for AiiDA
• ML-PEG (Machine Learning Performance and Extrapolation Guide) Github Repository
• Metadise Container (Docker format)
• Metadise Container (SIF format)
• PSDI Community Data Collections API Python Code
• PSDI Data Conversion Command Line Application
• PSDI Data Conversion Python Library
• PSDI Data Conversion Python/Flask Application
• SimpNMR (Software for Ab Initio-assisted Analysis of pNMR Data)
• Soprano
• TEMPOS (Transmission Electron Microscopy Particle Outline Segmentation) Github Repository
• Thematic Portal Code
• Universal HAL Python package
• abcd, Data Management for Machine Learning Interatomic Potentials (MLIP)
• aiida-mlip, Workflow Management for Machine Learning Interatomic Potentials (MLIP)
• janus-core, Machine Learning Interatomic Potentials (MLIP) Tool
PSDI Community Data Collections
• About AI Ready Datasets
• About Atomic Force Microscopy Database (AFMDB)
• About BenchmarkSet1500
• About BioSimDB
• About Data to Knowledge
• About Flow Battery Reproducibility Study Metadata Portal
• About Project M
• About SimpNMR_DB
• About TEM-ParticlesDB
• Communities
• PSDI Community Data Collections Policy
• Search AI Ready Datasets
• Search Atomic Force Microscopy Database (AFMDB)
• Search BenchmarkSet1500
• Search BioSimDB
• Search Data to Knowledge
• Search Flow Battery Reproducibility Study Metadata Portal
• Search Project M
• Search SimpNMR_DB
• Search TEM-ParticlesDB
• Search communities
PSDI Data Conversion Service
• Accessibility
• Documentation
• Download
• Feedback
• Report
• PSDI Cross Data Search
• PSDI Interactive Learning (Moodle)
PSDI Metadata
• https://metadata.psdi.ac.uk/psdi-dcat-ext.jsonld
• https://metadata.psdi.ac.uk/psdi-dcat-shacl.jsonld
• https://metadata.psdi.ac.uk/psdi-dcat.jsonld
• https://metadata.psdi.ac.uk/psdi-voc.jsonld
PSDI Knowledge Base
Getting started with PSDI
• Resources for Data Stewards
• Resources for Research Technicians and Research Technical Professionals
• Resources for Researchers
• Using this Knowledge Base
Guidance in the PSDI Knowledge Base
Introduction to Digital Notebooks and Electronic Laboratory Notebooks
• Adopting Digital Notebooks and Electronic Laboratory Notebooks
• Benefits of Digital Notebooks
Choosing an Electronic Laboratory Notebook
• Choosing a Provider for Your Digital Notebook or Electronic Laboratory Notebook
• Determining Requirements for an Electronic Laboratory Notebook
• Deploying an Electronic Laboratory Notebook
Examples of Electronic Laboratory Notebooks
• Using Microsoft OneNote as an ELN
• Using OneNote as an ELN
• Types of Digital Notebooks
Introduction to PSDI Case Studies
• Electronic Supplementary Information Case Study
• Resurrecting Second Harmonic Generation (SHG) Data Case Study
Introduction to PSDI Resources
• PSDI Community Data Collections
• PSDI Data Conversion Service
PSDI Data Sources
• Chemical Availability Search (ChASe)
PSDI Subscribed Resources
• Cambridge Structural Database (CSD)
• DETHERM
• Inorganic Crystal Structure Database (ICSD)
• Propersea - Property Prediction
PSDI Indexing Service
• Indexed Data Sources
• PSDI OPTIMADE API
PSDI Organic Toolkit
• PSDI Glorius Plot Generator
• PSDI Variability Plot Generator
Using PSDI Cross Data Search
• Creating a Search Query for an Advanced Search
• Cross Data Search Preferences
• Saving Favourites
• Searching Chemical Availability (ChASe)
• Searching for Publication References
• Searching for a Substance
Metadata
Introduction to Metadata in the Physical Sciences
• Schemas, Vocabularies, and Ontologies
• Types of Metadata
• PSDI Contributor Guidance
• PSDI Metadata
• PSDI Metadata Checking Guidelines
• PSDI Metadata Documentation
• PSDI Metadata General Guidelines
• PSDI Metadata overview
• PSDI Resource Catalogue Description
• PSDI Terminology
• PSDI Vocabulary Description
• PSDI recommended fields
PSDI Partner Projects
• BenchmarkSet1500 High-Accuracy Excited-State Reference Benchmark Dataset for Organic Semiconductors
Sharing Data and FAIR
• Choosing a Repository for Your Research Data
Creating a Data Package to Share Your Research Data
• Creating a README File for Your Shared Data
• Licences for Sharing Your Research Data
• Sharing Your Research Data
• Steps to Making Your Research Data FAIR
What are FAIR Research Data?
• The FAIR Principles
What is Research Data Management?
Introduction to Data Management Planning
• Collaborative Research
• Getting Help with Research Data Management
Using Data Management Plans
• Completed Data Management Plan Example for Physical Scientists
• Contributor Record for Research in the Physical Sciences
• Data Management Plan for the Physical Sciences
• The Research Data Lifecycle
• What are Research Data?
IT Support
• Contact the PSDI support team
• Frequently Asked Questions
• Getting help with PSDI
• PSDI Policies
• PSDS Transition
PSDI Training and Learning Resources
• In-person training and learning opportunities
Recorded Webinars
• Breaking Data Silos - From Static Documents to Living Data
• CCP-NC Database
• Data Capture in Catalysis
• Data Revival - Making the intangible tangible - The journey from lab notebook to digital insight
• Data to knowledge
• FAIR Data for the Biomolecular Simulation Community
• FAIR materials database for NMR Crystallography
• How do we use metadata to plug your Physical Science data or software into PSDI?
• Introduction to NOMAD
• Introduction to PSDI
• KnowLedger An Open Ecosystem for Research Data Management
• Once Upon A Data Steward
• Open Science Explained
• Process Recording
• Sample Tracking with Ampletracks
• Seekest thou the road to, all that’s digital and FAIR - the Ballad of the ELN Journey
• Trusted and Reproducible Workflows for Machine Learnt Interatomic Potentials
• Universal Usability
• Using the Galaxy Platform in Large Scale Experiments
• We can only have good science if we have good data - the case for data auditing
Self-paced Learning Resources
• Galaxy RO-Crate Mini Tutorials
• Skills4Scientists
Tutorials
• BioSim Workflows aiida-gromacs Tutorials
• Machine Learnt Interatomic Potentials (MLIP) Tutorials

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