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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
Cara Honey
Chris Race
Gemma Poulter
Ian Bruno
James Gebbie
Jeremy Frey
Juan Bicarregui
Katy Dollin
Kevin Ashley
Leandro Liborio
Nicola Knight
Samantha Pearman-Kanza
Sathya Sai Seetharaman
Simon Coles
Vasily Bunakov
Wenkai Zhang
Who is PSDI for?
Community
Our Collaborators
Biomolecular Simulation Data Resources (BioSimDR)
CCDC
CCP-BioSim
CCP-NC
CCP5
CatalysisHub
Loughborough University
Science and Technology Facilities Council
The Digital Curation Centre
The University of Sheffield
University of Southampton
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
Machine Learning for Atomistic Modelling Autumn School 2023
PSDI Showcase
PSDI Townhall
Polymer workshop - FAIR access for everyone
Research Data in the Physical Sciences: A Forum for Librarians and Research Support Professionals
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: Data Revival
Webinar: FAIR materials database for NMR Crystallography
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: 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?
Data Revival: webinar recording available
Edinburgh Open Research Conference 2024
Event Funding Call
Green Algorithms, Green DiSC and GREENER Principles: Making Computational Science more Environmentally Sustainable
How do you implement an Electronic Lab Notebook? - The Southampton ELN trial and research
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 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
Two Articles by Samantha for Lab Horizons Magazine in February 2024
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
Alexandria: alexandria-pbe
Alexandria: alexandria-pbesol
BioSimDB (Biomolecular Simulations Database)
Cambridge Structural Database (CSD)
Catalysis Data Infrastructure (CDI) Database
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 Archive: MC Archive 5p-vq
Materials Cloud Archive: MC Archive c8-gy
Materials Cloud Archive: MC Archive vg-ya
Materials Cloud Archive: MC Archive zk-gc
Materials Cloud: 2D topological insulators
Materials Cloud: Applicability of tail-corrections in the molecular simulations of porous materials
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: 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
Propersea (Property Prediction)
STFC Open Data
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
Version Control and Github Skills4Scientists
Xray Larch Documentation
Resource Themes
BioSim (Biomolecular Simulations) Data Resources
Cambridge Structural Database (CSD)
Case Studies: Discovering Value in Legacy Data
Collaborative Computational Project for NMR Crystallography (CCP-NC)
Container Image Registry
Data Collections for Chemical Modelling
Data Sources for PSDI Cross Data Search
Data to Knowledge
Galaxy Workflow Management System
OPTIMADE Data Providers
PSDI Data Conversion
PSDI Data Revival
PSDI Digital Lab Notebook Resources
PSDI Knowledge Base Topics
PSDI Skills4Scientists
Thematic Portal (Catalysis Data Infrastructure Example)
Services
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
Tools
Amber Plugin for AiiDA
Collaborative Computational Project for NMR Crystallography (CCP-NC) MagresView 2.0 Library
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)
Demo BioSim Database With Local Web Interface
GROMACS Plugin for AiiDA
Metadise Container (Docker format)
Metadise Container (SIF format)
PSDI Data Conversion Command Line Application
PSDI Data Conversion Python Library
PSDI Data Conversion Python/Flask Application
Soprano
Thematic Portal Code
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
Communities
PSDI Community Data Collections Policy
Search communities
PSDI Data Conversion Service
Accessibility
Documentation
Download
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
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
Chemical Availability Search (ChASe)
PSDI Community Data Collections
PSDI Data Conversion Service
PSDI Organic Toolkit
PSDI Glorius Plot Generator
Propersea - Property Prediction
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 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 Contributor Guidance
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
Training
In-person training and learning opportunities
Recorded Webinars
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
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
Universal Usability
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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Sitemap generated 2025-12-15 10:18 UTC.