Researchers in computational science face the challenge of providing access to sufficient data to reproduce in their entirety the results of their work. Materials Cloud, a platform designed to enable open and seamless sharing of resources for computational materials science is intended to meet these requirements.
Materials Cloud leverages the AiiDA framework which records the provenance of the entire simulation pipelines (calculations, codes and generated data) and retraces and reproduces the computed results in the form of graphs.
While trying to ingest all results into a unique database provides advantages in terms of interoperability and data mining, it involves defining a schema which all future contributions need to fit into and adapt. Materials Cloud avoids this limitation by providing each submission with its own space and it allows peers to browse the AiiDA interconnected records of simulations, select individual elements and files, or download the database in full.
Materials Cloud hosts 1) archival and dissemination services for raw and curated data, together with their entire provenance tree, 2) modelling services, codes, and virtual machines, 3) data analytics and pre- or post- processing tools, and 4) educational material. Data is citable and archived persistently, providing a comprehensive embodiment of the FAIR principles that extends to computational workflows.
The underlying infrastructure of Materials Cloud is agnostic to the specific simulation codes used, and can support diverse applications in computational science that transcend its initial materials domain and focus.