materialscloud:2025.139
Published September 10, 2025 | Version v2
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MC3D: The Materials Cloud computational database of experimentally known stoichiometric inorganics

Creators

  • 1. Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland
  • 2. PSI Center for Scientific Computing, Theory and Data, 5232 Villigen PSI, Switzerland
  • 3. Fritz-Haber-Institut der Max-Planck-Gesellschaft, 14195 Berlin, Germany
  • 4. Université Grenoble Alpes, MIAI Cluster IA, SIMaP, 38000 Grenoble, France
  • 5. Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes, University of Bremen, 28359 Bremen, Germany

* Contact person

Description

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 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 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.

This data entry includes the data with full provenance for all three versions: PBE-v1, PBEsol-v1 and PBEsol-v2.

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References

Journal reference
G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet and N. Marzari, npj Computational Materials 4, 72 (2018), doi: 10.1038/s41524-018-0127-2

Journal reference
G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet and N. Marzari, npj Computational Materials 4, 72 (2018)

Journal reference
S. Gražulis et al., Crystallography open database (COD): an open-access collection of crystal structures and platform for world-wide collaboration. Nucleic Acids Research 40, D420–D427, (2012), doi: 10.1093/nar/gkr900

Journal reference
S. Gražulis et al., Crystallography open database (COD): an open-access collection of crystal structures and platform for world-wide collaboration. Nucleic Acids Research 40, D420–D427, (2012)

Website
Inorganic Crystal Structure Database

Website
The Pauling File

Software
S.P. Huber et al., AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance, Scientific Data 7, 300 (2020), doi: 10.1038/s41597-020-00638-4

Software
S.P. Huber et al., AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance, Scientific Data 7, 300 (2020)

Software
S. P. Ong et al. Python materials genomics (pymatgen): A robust, open-source python library for materials analysis. Computational Materials Science 68, 314 – 319 (2013), doi: 10.1016/j.commatsci.2012.10.028

Software
S. P. Ong et al. Python materials genomics (pymatgen): A robust, open-source python library for materials analysis. Computational Materials Science 68, 314 – 319 (2013)

Software
Spglib

Software
P. Giannozzi et al., Advanced capabilities for materials modelling with Quantum ESPRESSO, Journal of Physics: Condensed Matter 29, 465901 (2017), doi: 10.1088/1361-648X/aa8f79

Software
P. Giannozzi et al., Advanced capabilities for materials modelling with Quantum ESPRESSO, Journal of Physics: Condensed Matter 29, 465901 (2017)

Software
SIRIUS

Software
A. Merkys et al., COD::CIF::Parser: an error-correcting CIF parser for the Perl language, Journal of Applied Crystallography 49, 292–301 (2016), doi: 10.1107/S1600576715022396

Materials Cloud sections using these data