Dresden 2026 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 22: Data-driven Materials Science: Big Data and Workflows III

MM 22.2: Vortrag

Mittwoch, 11. März 2026, 10:30–10:45, SCH/A216

MC3D: The Materials Cloud FAIR and full-provenance materials database — •Michail Minotakis — PSI Center for Scientific Computing, Theory and Data, 5232 Villigen PSI, Switzerland

Carefully curated databases of materials and their properties have become invaluable resources for a range of applications, from property prediction using machine learning techniques to materials discovery. Here, we introduce MC3D, the Materials Cloud three-dimensional database, in which more than 95% of the available materials are, to date, classified as experimentally known. This database is derived from structures sourced from three major databases: the Pauling File, the Inorganic Crystal Structure Database, and the Crystallography Open Database. After careful curation, the final collection of 72,609 unique stoichiometric compounds is refined using density-functional theory calculations at the PBEsol level, executed in Quantum ESPRESSO and leveraging the SIRIUS library for optimized GPU performance. The AiiDA materials informatics infrastructure (http://aiida.net) manages each workflow stage, ensuring full traceability and preserving simulation provenance. The results are freely accessible in the MC3D section of Materials Cloud (https://mc3d.materialscloud.org) and are already being used as a starting point for materials discovery projects, such as novel thermoelectrics, electrides, superconductors, or materials displaying a large nonlinear Hall effect.

Keywords: AiiDA; DFT; Materials Database; Workflows; Protocols