#Justpublished “AiiDA 1.0” and “Materials Cloud”

09 Sep #Justpublished “AiiDA 1.0” and “Materials Cloud”

We have two new open access papers supported by our INTERSECT project and many others we work with! They have just been published on the latest issue of Nature group’s Scientific Data journal, and refer to AiiDA 1.0 infrastructure and the Materials Cloud platform.

The first papers is “AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance“, by Talirz, L., Kumbhar, S., Passaro, E. et al., including or PI and WP2 coordinator Nicola Marzari from our EPFL partner.

AiiDA is a “(…) robust open-source high-throughput infrastructure addressing the challenges arising from the needs of automated workflow management and data provenance recording“.

The paper introduces developments and capabilities required to reach sustained performance, with AiiDA supporting throughputs of tens of thousands processes/hour, while automatically preserving and storing the full data provenance in a relational database making it queryable and traversable, thus enabling high-performance data analytics. AiiDA is a constituent part of the INTERSECT IM2D box, an interoperable materials-to-device simulation platform for the development of disruptive electronics.

The second paper is “Materials Cloud, a platform for open computational science“, by Huber, S.P., Zoupanos, S., Uhrin, M. et al., including Nicola Marzari.

Materials Cloud is a “(…) platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling“.

The paper illustrates the Materials Cloud platform ecosystem, with its LEARN, WORK, DISCOVER, EXPLORE, and ARCHIVE sections, and aiming to support researchers throughout the life cycle of a scientific project and to make their research output FAIR and reproducible. AiiDA also manages the interconnection of our INTERSECT IM2D from/to external materials databases, such as Materials Cloud.

Read more about the papers on https://nccr-marvel.ch/highlights/2020-09SciData.
To discover more our INTERSECT advancements, take a look at the most recent published deliverables (M18+1) on our website.

References:
→ Huber, S.P., Zoupanos, S., Uhrin, M. et al. AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance. Sci Data 7, 300 (2020).
→ Talirz, L., Kumbhar, S., Passaro, E. et al. Materials Cloud, a platform for open computational science. Sci Data 7, 299 (2020).