Open-Source Repository for Computational Chemistry Data

Open-Source Repository for Computational Chemistry Data


High-performance computing (HPC) is enabling discoveries in many fields of science and engineering. However, the amount of information that is generated daily in the form of results of scientific calculations is huge, and researchers need tools to manage the data. This challenging process involves data capture, storage, search functionality, sharing, analysis, and visualization.

To tackle this problem, the computational chemistry groups at the Institute of Chemical Research of Catalonia (ICIQ), Tarragona, Spain, in collaboration with Universitat Rovira i Virgili (URV), Tarragona, Spain, have developed ioChem-BD, a digital repository aiming to manage, store, and publish computational chemistry datasets. Since its inception, ioChem-BD has been an open data repository. The platform allows researchers to further analyze data published by their peers, or start new studies based on previously existing work.

ioChem-BD has now taken the next step and opened up its source code, allowing researchers worldwide to modify and implement new functionalities on the platform. “We wanted to involve the community in the development so that everyone can contribute,” explains Carles Bo, ioChem-BD project leader.

The platform has been well-received. For instance, the International Journal of Quantum Chemistry highlights ioChem-BD’s compatibility with a variety of simulation packages in their submission guidelines. In a revision of its Open Research Data Management Plan, the European Research Council has included ioChem-BD as an example of repositories for open-access computational chemistry research results. The platform has also been included in the Recommended Data Repositories of Scientific Data, a journal for descriptions of scientifically valuable datasets.



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