Welcome to our new website!
We are happy to announce the release of the first wave of PSDI resources, please browse our website and explore what we have to offer. Some resources do require login (which is currently available to UK academics) but most of our resources are available to all! If you encounter any issues please email us at [email protected].
Physical Sciences Data Infrastructure
An integrated data infrastructure for empowering your physical sciences data and streamlining your processes
PSDI accelerates research in the physical sciences, supporting researchers in chemistry, materials sciences and related fields by building on the data systems they already use. We provide access to diverse data sources, services, and tools, along with guidance and training for researchers and those who support them. Explore our resources, dive into case studies, or get involved using the links below!
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Data Sources
Services
Tools
Get Started with PSDI
Community Data Collections
Container Images
Data Conversion Service
Find Data
Skills 4 Scientists
Data Revival
ELN Finder
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PSDI Highlights
Biomolecular Simulation
Biomolecular Simulation addresses complex biological challenges, such as drug discovery and antimicrobial resistance. This case study highlights the difficulties in reproducing biomolecular simulations due to inconsistent data storage and sharing practices. The project aims to develop tools for capturing simulation provenance, including plugins for GROMACS and Amber engines, and an online database for workflow storage.
Cross Data Search
The PSDI Cross Data Search service allows users to efficiently search across PSDI and community data sources via an online interface. Users can search by chemical formula, name, or element count, refine results using a periodic table, and perform advanced molecular searches based on structures, crystalline forms, or symmetry. An advanced search option supports custom query construction for precise retrieval. Search results offer summaries and direct links to the data.
Data Conversion
PSDI’s Data Conversion Service provides users with tools to easily convert file formats and evaluate conversion quality. Available options include a PSDI Hosted Web Application, a containerised web app for standalone use, a standalone Command Line service for local operation, and a Python library for integration into custom workflows.
Data Revival
Data Revival is an AI-powered service that transforms handwritten lab notes into machine-readable data, making valuable chemistry data more accessible. It ensures high accuracy, establishes relational links across data, and supports semantic searches, even for complex chemical structures. PSDI offers users the opportunity to explore its capabilities firsthand.
Guidance and Training
PSDI offers guidance and training materials for physical scientists and those who support them, including guidance on working with scientific research data and using the technologies and resources provided by PSDI. Self-paced training supplements in-person learning opportunities to broaden researchers’ abilities beyond their specialised fields, focusing on areas like computing, machine-learning, research data management, and other transferable skills.
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What’s happening in PSDI
Upcoming Events
Webinar – Open Science Explained: Why it Matters and How to Get Started
Webinar – Open Science Explained: Why it Matters and How to Get Started
This Webinar, presented by Dr Cerys Willoughby, provides an introduction to Open Science. The session will explore the core principles of Open Science, highlighting the role of infrastructures like PSDI in driving progress.