Open-Science Platform for Computational Materials Science: AiiDA and the Materials Cloud

TL;DR

This paper presents an open-science platform for computational materials science that integrates data generation, workflow automation, and FAIR-compliant sharing, exemplified by AiiDA and Materials Cloud.

Contribution

It introduces a comprehensive open-science platform combining AiiDA and Materials Cloud to facilitate data sharing, automation, and reproducibility in materials research.

Findings

Successful integration of AiiDA with Materials Cloud

Demonstrated workflows for data sharing and automation

Enhanced reproducibility and FAIR compliance

Abstract

We discuss here our vision for an Open-Science platform for computational Materials Science. Such a platform needs to rely on three pillars, consisting of 1) open data generation tools (including the simulation codes, the scientific workflows and the infrastructure for automation and provenance-tracking); 2) an open integration platform where these tools interact in an easily accessible way and computations are coordinated by automated workflows; and 3) support for seamless code and data sharing through portals that are FAIR-compliant and compatible with data-management plans. As a practical implementation, we show how such a platform in a few examples and focusing in particular on the combination of the AiiDA infrastructure and the Materials Cloud web portal.