MC3D: The Materials Cloud computational database of experimentally known stoichiometric inorganics

TL;DR

MC3D is an extensive online database of experimentally known inorganic crystal structures, featuring DFT-optimized geometries and full provenance, facilitating materials research and reproducibility.

Contribution

This work introduces MC3D, a comprehensive, curated database of inorganic structures with DFT calculations, ensuring reproducibility and accessibility for the materials science community.

Findings

Nearly 73,589 unique structures curated from major databases.

Over 32,013 structures optimized with DFT using multiple functionals.

Full provenance and automated workflows enable reproducibility.

Abstract

DFT is a widely used method to compute properties of materials, which are often collected in databases and serve as valuable starting points for further studies. In this article, we present the Materials Cloud Three-Dimensional Structure Database (MC3D), an online database of computed three-dimensional (3D) inorganic crystal structures. Close to a million experimentally reported structures were imported from the COD, ICSD and MPDS databases; these were parsed and filtered to yield a collection of 72589 unique and stoichiometric structures, of which 95% are, to date, classified as experimentally known. The geometries of structures with up to 64 atoms were then optimized using density-functional theory (DFT) with automated workflows and curated input protocols. The procedure was repeated for different functionals (and computational protocols), with the latest version (MC3D PBEsol-v2) comprising 32013 unique structures. All versions of the MC3D are made available on the Materials Cloud portal, which provides a graphical interface to explore and download the data. The database includes the full provenance graph of all the calculations driven by the automated workflows, thus establishing full reproducibility of the results and more-than-FAIR procedures.