Materials Cloud, a platform for open computational science
Abstract
Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts 1) archival and dissemination services for raw and curated data, together with their provenance graph, 2) modelling services and virtual machines, 3) tools for data analytics, and pre-/post-processing, and 4) educational materials. Data is citable and archived persistently, providing a comprehensive embodiment of the FAIR principles that extends to computational workflows. Materials Cloud leverages the AiiDA framework to record the provenance of entire simulation pipelines (calculations performed, codes used, data generated) in the form of graphs that allow to retrace and reproduce any computed result. When an AiiDA database is shared on Materials Cloud, peers can browse the interconnected record of simulations, download individual files or the full database, and start their research from the results of the original authors. The infrastructure is agnostic to the specific simulation codes used and can support diverse applications in computational science that transcend its initial materials domain.
Cite
@article{arxiv.2003.12510,
title = {Materials Cloud, a platform for open computational science},
author = {Leopold Talirz and Snehal Kumbhar and Elsa Passaro and Aliaksandr V. Yakutovich and Valeria Granata and Fernando Gargiulo and Marco Borelli and Martin Uhrin and Sebastiaan P. Huber and Spyros Zoupanos and Carl S. Adorf and Casper W. Andersen and Ole Schütt and Carlo A. Pignedoli and Daniele Passerone and Joost VandeVondele and Thomas C. Schulthess and Berend Smit and Giovanni Pizzi and Nicola Marzari},
journal= {arXiv preprint arXiv:2003.12510},
year = {2020}
}
Comments
19 pages, 8 figures