ioChem-BD, a digital repository aimed to manage, store and publish Computational Chemistry Datasets, has been awarded storage capacity within the Spanish Supercomputing Network (RES) on its first call open to the research community.

In this first call for data services, the Barcelona Supercomputer Center through the RES has granted 7,5 Petabytes of storage to 18 projects that need to use large amounts of data and are willing to share them with other members of the scientific community. The evaluation of the projects took into account their scientific excellence as well as their plans for preservation, improvement and sharing of data. ioChem-BD gathered the support of more than 30 Spanish research groups and the Royal Spanish Chemical Society (RSEQ) in the call. The selected projects range in disciplines as diverse as genomics, molecular biology, chemistry, astrophysics, climate analysis and forecasting, and artificial intelligence.

Created in 2015 by the ICIQ Computational chemistry groups (Bo, López and Maseras) in collaboration with Universitat Rovira i Virgili (URV), ioChem-BD has openness at its core. To Carles Bo, ICIQ group leader “ioChemDB is an Open-Source tool that facilitates both the publication of computational chemistry work and also to create databases – which are fundamental if you work with machine learning or artificial intelligence. The tools that ioChem-BD provides accelerate computational research,” he states.

Now, thanks to the data services call, ioChem-BD will expand its storage capacity at the BSC (part of the RES) to 22 TB and will have an extra virtual machine. Through an ongoing collaboration with the Barcelona Supercomputing Center (BSC) from its conception, ioChem-BD has hosted its central network node as well as its public node at the BSC facilities. Currently, this public node hosts 150 users from 40 different countries.

 

Recently, ioChem has also seen its value recognised by FAIRsharing, a community-driven resource working to enable the FAIR Principles and to make Standards, Knowledgebases, Repositories and Data Policies FAIR. Now, the FAIRsharing administrators have assigned a new DOI to ioChem-BD within their service.

If you wish to run your own instance of ioChem-BD, you may request your free copy here. If instead, you prefer to run an account in the servers at the Barcelona Supercomputing Center (BCS-CNS), you can apply for a free user account using this form. You can also check the latest features of ioChem-BD (v2.4.5) here.