The ioChem-BD platform has reached 1,000 records, marking a significant achievement for open-access data in computational chemistry. Created by scientists at the Institute of Chemical Research of Catalonia (ICIQ) and the Universitat Rovira i Virgili (URV), ioChem-BD enables researchers to store, manage, share, and reuse data generated from computational chemistry and materials science projects. The platform is closely linked to ICIQ research activities and supports an expanding community of users worldwide.
“This milestone holds great relevance for our team and arriving here in 2025 is something we had not anticipated,” said Prof. Carles Bo, group leader at ICIQ and one of the creators of ioChem-BD. “We are very pleased to see how the platform continues to grow and support the community.”
This achievement highlights the growing importance of computational chemistry research. Today, more than a third of published scientific papers in chemistry, materials science, physics and biochemistry include computational studies, which account for around 30% of worldwide high-performance computing resources. ioChem-BD supports this expanding field by making results easier to publish, search and reuse.
A global platform for managing scientific data
ioChem-BD was created to help manage the increasing amounts of computational data produced by research. Traditional methods are no longer suitable for analysing the so-called Big Data generated by these studies. The platform provides services to store, organise, analyse, index and search data through a modular software system. Its central Find module, hosted at the Barcelona Supercomputer Center (BSC), offers a fast chemical-aware search engine open to the public.
The platform automates the extraction and transformation of raw numerical results into labelled information that researchers can publish, share and visually explore. Its user community includes academic researchers and companies.
ioChem-BD began in 2014 as an open software project led by Prof. Carles Bo and software engineer Moisés Àlvarez, with support from ICIQ computational chemistry groups led by Prof. Núria López and Prof. Feliu Maseras, in collaboration with URV, UAB and ICREA. Over the years it has received support from the RES supercomputing network, as well as funding from the European Research Council (ERC) Proof of Concept Grant BigData4Cat and the EU-funded OSCARS initiative.
“This isn’t simply a number,” said ioChem-BD project manager Dr Gabriela Dias Da Silva. “It represents a story that started as local project and, with time, evolved into a shared mission.”
Understanding records and the value of open science repositories
The 1,000 records represent collections of curated and published research data stored and shared through the platform. Repositories like ioChem-BD are essential for open science as they allow results to be made Findable, Accessible, Interoperable and Reusable (FAIR), supporting transparency and enabling researchers to build upon previous work.
Since its creation, ioChem-BD has been recognised by several major scientific organisations. It has been included by the ERC in its guidance on open research data; recommended by the American Chemical Society in guidelines for submitting computational results; and listed by the International Journal of Quantum Chemistry as a solution for sharing computational data. The platform has also been selected for The Collider entrepreneurship programme of the Barcelona Mobile World Capital Foundation.
La entrada Science grows when data is shared se publicó primero en ICIQ.