The principle that open access to data, software and, eventually, infrastructure, leads to scientific results that can be assessed, verified and reproduced is core to the mission of open computational science. Today’s information technology enables the design of open-science platforms that let scientists use existing data, submit new content and launch new simulations with minimal technical expertise.
Materials Cloud aims to be such a platform—“Materials Cloud, a platform for open computational science” is the first paper describing the non-profit service developed and supported by NCCR MARVEL, the European H2020 MaX Centre of Excellence, as well as a number of other partners.
The paper “AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance” describes how the infrastructure has evolved over the last several years. The choice to publish the paper in Scientific Data—a cross-disciplinary open access journal focused the publication of peer-reviewed research data in an accessible way in order to facilitate interpretation and reuse—reflects how AiiDA has evolved from a useful tool for materials science calculations to representing an interesting alternative for the management of scientific data in general.