# MC3D: the Materials Cloud computational database of experimentally known stoichiometric inorganics

## TL;DR

MC3D is a database of computed inorganic crystal structures optimized using DFT, offering a curated and reproducible resource for materials research.

## Contribution

MC3D introduces a large-scale, reproducible database of experimentally known inorganic structures optimized via DFT with automated workflows.

## Key findings

- MC3D contains 72,589 unique stoichiometric structures, 95% of which are experimentally known.
- Three subdatabases were created using different DFT functionals and protocols, with the latest containing 32,013 structures.
- The database includes full provenance graphs, ensuring reproducibility and compliance with FAIR data principles.

## Abstract

Density-functional theory (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 72 589 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 DFT with automated workflows and curated input protocols. The procedure was repeated for different functionals and computational protocols, generating three methodology-based MC3D subdatabases: PBE-v1, PBEsol-v1, and PBEsol-v2, with the latest containing 32 013 unique structures. All subdatabases 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.

We introduce MC3D, a curated computational database of structures filtered from the COD, ICSD and MPDS databases, optimized using density-functional theory with automated workflows and curated input protocols.