- PSDI Phase 2
- Statement of Need
- 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 7: Data trust, sharing & preservation
- Case Study 8: The Role of Structure in Physical Sciences Data Management
- Case Study Survey
- Industry Engagement
- Library of Use Cases
- Phase 1 Pilot Report
- Pilot Recommendations
- Pilot Team
- Submit Use Case
- 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
- 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
- Contact
- Cookies
- Chemical and Materials Machine Learning School 2026
- Chemical and materials machine learning school 2025
- Chemistry and Materials Machine Learning School 2027
- 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 & Royce Materials Data Summit
- PSDI Conference & Showcase 2026
- PSDI Showcase
- PSDI Townhall
- Polymer workshop - FAIR access for everyone
- Research Data in the Physical Sciences: A Forum for Librarians and Research Support Professionals
- Towards the PSDI Data Curation Hub: Recommendations and Opportunities
- 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 2
- Webinar: From Project to Platform: New Resources on PSDI - Session 3
- Webinar: From Project to Platform: New Resources on PSDI - Session 4
- Webinar: From Project to Platform: New Resources on PSDI - Session 5
- Webinar: From Project to Platform: New Resources on PSDI - Session 6
- Webinar: From Project to Platform: New Resources on PSDI - Session 7
- 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: 5th Ontologies4Chem - Limburg, Germany
- Workshop: NMR Data Analysis of Paramagnetic Metal Complexes
- Workshop: Ontologies4Chem - Limburg, Germany
- Workshop: PSDI Community Workshop Southampton
- Workshop: PSDI community workshop - Edinburgh
- Get Involved
- News and Events
- A new report on enabling best practices in research data curation in Physical Sciences is now available and a call for case studies
- An Interview with Dr James Gebbie-Rayet on the Creation of BioSimDB
- Are Chemists Sharing Their Homework?
- Automation and AI for data curation session at RDA P27
- 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
- Every AFM Scan Is Worth Something Now - Even the Ones That Never Made a Paper
- FAIR materials database for NMR Crystallography: webinar recording available
- From Project to Platform: New Resources on PSDI - Session 1: webinar recording available
- From Project to Platform: New Resources on PSDI - Session 2: webinar recording available
- From Project to Platform: New Resources on PSDI - Session 3: webinar recording available
- From Project to Platform: New Resources on PSDI - Session 4: webinar recording available
- From Project to Platform: New Resources on PSDI - Session 5: 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
- PSDI at Future Labs Live 2026: FAIR Data, ELNs and the Reality of AI\xe2\x80\x91Ready Research
- PSDI at London Lab Live 2026: digital labs, data revival and the next decade of research infrastructure
- PSDS Transition
- 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 practical side of going paperless: PSDI launches ELN whitepaper
- 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
- What do we truly need to progress AI in Chemistry? Discussing the key takeaways from the 10th Chemical Sciences & Society Symposium (CS3) on Data Science for Chemistry
- PSDI Publications
- Privacy policy
- Terms & Conditions
- All Resources
- 2DMatpedia
- AI Ready Datasets
- Alexandria: alexandria-pbe
- Alexandria: alexandria-pbesol
- Atomic Force Microscopy Database (AFMDB)
- BenchmarkSet1500: High-Accuracy Excited-State Reference Benchmark Dataset for Organic Semiconductors
- 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
- Critical Micelle Concentration (CMC) Data Collection
- Crystallography Open Database (PSDI Mirror)
- Data to Knowledge Community Data Collections
- Example Galaxy XAFS RO-Crate Workflows
- Flow Battery Experimental Metadata Repository
- MOFevaluator Materials Database (for Carbon Capture)
- Material-Property-Descriptor Database
- Materials Cloud Archive: He - Machine learning on multiple topological... (2025)
- Materials Cloud Archive: Trinquet - Accelerating the discovery of high... (2025)
- Materials Cloud Archive: Trinquet - Optical materials discovery and de... (2026)
- Materials Cloud Archive: Wang - Machine learning-accelerated discovery... (2023)
- 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
- ORKiM: An Open Repository for Kinetic Mechanisms of Reacting Systems
- 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
- Chemistry and Materials Machine Learning School (CAMML)
- Cloud Based Jupyter Tutorial: Recording Data Provenance with aiida-gromacs - Coarse-grained Simulation of membrane embedded GPCR
- Cloud Based Jupyter Tutorial: Recording Data Provenance with aiida-gromacs - Lysozyme in Water
- Command Line: Bash and Git Skills4Scientists
- Data Visualisation Skills4Scientists
- Databases Skills4Scientists
- Digital Notebooks and ELNs Guidance
- ELNS IN CHEMISTRY - From Implementation to Sustainable Stewardship
- 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
- 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
- High-Accuracy Excited-State Reference Benchmark Dataset for Organic Semiconductors
- Machine Learning for Next-Generation Transmission Electron Microscopy (TEM)
- OPTIMADE Providers' Datasets
- ORKiM: An Open Repository for Kinetic Mechanisms of Reacting Systems
- Open-source Repositories for Flow Battery Data
- PSDI Data Conversion
- PSDI Data Revival
- PSDI Digital Lab Notebook Resources
- PSDI Knowledge Base Topics
- PSDI Organic Toolkit
- PSDI Skills4Scientists
- PSDI Subscribed Resources
- PrISMa: Process-Informed design of tailor-made Sorbent Materials for energy efficient carbon capture
- 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)
- TopoStats and AFMDB: Resources for Atomic Force Microscopy (AFM) Image Analysis
- Universal Hyper Active Learning: A Data Pipeline to Accelerate Materials Discovery
- 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
- Flow Battery Experimental Data Dashboard
- Galaxy API
- Galaxy Workflow Management System Service
- MOFevaluator Web Application (for Carbon Capture)
- PSDI Community Data Collections
- PSDI Cross Data Search
- PSDI Data Conversion Service
- PSDI Data Lakehouse
- PSDI Data Revival Service
- PSDI Glorius Plot Generator
- PSDI Index Search
- PSDI Interactive Learning (Moodle)
- PSDI Knowledge Base
- PSDI Variability Plot Generator
- PXRD-conditioned CrystaLLM-pi Web Application (AI-driven Prediction of Crystal Structure)
- Web Access to Cambridge Structural Database (webCSD)
- Web Access to DETHERM (Thermophysical Property Data)
- Web Access to Inorganic Crystal Structure Database (ICSD Web)
- Amber Plugin for AiiDA
- BioSim Schema (LinkML-based Metadata Model for Biomolecular Simulation Data)
- BioSimDB Extractor (Toolkit to Extract Standardised Metadata from Molecular Dynamics Simulations)
- BioSimDB Interface (Web Interface for Extracting Simulation Metadata and Uploading to BioSimDB)
- 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)
- Docker Container of CrystaLLM-pi (AI-driven Prediction of Crystal Structure)
- 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
- PSDI_Benchmark_Set_1500 Code Github Repository
- SimpNMR (Software for Ab Initio-assisted Analysis of pNMR Data)
- Soprano
- TEMPOS (Transmission Electron Microscopy Particle Outline Segmentation) Github Repository
- Thematic Portal Code
- TopoStats: Batch Processing Atomic Force Microscopy (AFM) Images
- 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 Cross Data Search
- 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 ORKiM
- 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 ORKiM
- Search Project M
- Search SimpNMR_DB
- Search TEM-ParticlesDB
- Search communities
- In-person training and learning opportunities
- 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
- PSDI Interactive Learning (Moodle)
Physical Sciences Data Infrastructure
About PSDI
Our History
The Pilot
Our Outputs
Our team
Community
Events
News and Updates
PSDI What We Provide
Data Sources
Guidance
Resource Themes
Services
Tools
PSDI Community Data Collections
PSDI Knowledge Base
Guidance in the PSDI Knowledge Base
Introduction to Digital Notebooks and Electronic Laboratory Notebooks
Metadata
PSDI Training and Learning Resources
Recorded Webinars
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