Materials Cloud, An Open Platform for Computational Materials Science

Speaker	Leopold Talirz (EPFL, Switzerland)
Venue	P/T/111
Time	4pm on 15th August 2018

Materials Cloud [1] is a web platform designed to enable seamless sharing of resources in computational materials science. This includes educational materials, interactive tools, virtual hardware and, in particular, the full provenance of materials science calculations. Through its rich web interface, users can run complex calculations and browse their provenance without domain expertise, while maintaining fine-grained access to the underlying workflows and data.

Materials Cloud is powered by AiiDA [2], a python framework for managing materials science calculations. AiiDA records the data trail leading from the inputs to the results of a computational workflow, and stores it in a local database. Sharing an AiiDA database on Materials Cloud thus provides access not only to the final results of the calculations, but to every step along the way. The data is stored in a persistent and citable way (DOIs), implementing the data management practises recommended by major funding bodies. Peers can browse the database interactively, download individual files or the whole database, and start their research right from where the original author left off. Further features include lightweight web apps that integrate with AiiDA to run and manage simulations in the cloud.

1. materialscloud.org
2. G. Pizzi, A. Cepellotti, R. Sabatini, N. Marzari, B. Kozinsky, Computational Materials Science 111, 218 (2016) - www.aiida.net