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72 datasets found
  1. m

    Materials Cloud three-dimensional crystals database (MC3D)

    Updated Mar 12, 2022
  2. f

    FAIRsharing record for: Materials Cloud

    Updated Jun 21, 2018
  3. m

    Data-driven simulation and characterisation of gold nanoparticles melting

    Updated Aug 11, 2021
  4. f

    Materials Cloud, An Open Science Portal for FAIR Data Sharing

    Updated Jan 21, 2019
  5. m

    Design rules for interconnects based on graphene nanoribbon junctions

    Updated Sep 1, 2021
  6. m

    Data from: Structural involvement in the melting of the charge density wave...

    Updated Jan 27, 2021
  7. m

    Data from: Building a consistent and reproducible database for adsorption...

    Updated Jun 25, 2019
  8. m

    Two-dimensional materials from high-throughput computational exfoliation of...

    Updated Dec 21, 2017
  9. m

    Data from: Koopmans spectral functionals: an open-source periodic-boundary...

    Updated Jun 1, 2021
  10. m

    Data from: Ab-initio phase diagram and nucleation of gallium

    Updated Apr 20, 2020
  11. m

    A Standard Solid State Pseudopotentials (SSSP) library optimized for...

    Updated Nov 8, 2018
  12. m

    Data from: Incorporating long-range physics in atomic-scale machine learning...

    Updated Dec 18, 2019
  13. m

    Data from: Data-powered augmented volcano plots for homogeneous catalysis

    Updated Aug 13, 2020
  14. m

    Data from: Appraisal of calcium ferrites as cathodes for calcium...

    Updated Feb 7, 2021
  15. m

    Data from: Quantum Mechanical Static Dipole Polarizabilities in the QM7b and...

    Updated Aug 13, 2019
  16. m

    Data from: Band alignment at the CaF2/Si(111) interface through advanced...

    Updated Jul 13, 2020
  17. m

    Data from: Optimizing accuracy and efficacy in data-driven materials...

    Updated Oct 8, 2021
  18. m

    Data from: Simulating diffusion properties of solid-state electrolytes via a...

    Updated Oct 25, 2019
  19. m

    Data from: Multi-scale approach for the prediction of atomic scale...

    Updated Jan 7, 2021
  20. m

    Data from: Machine learning meets volcano plots: Computational discovery of...

    Updated Aug 1, 2018
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Materials Cloud (2022). Materials Cloud three-dimensional crystals database (MC3D) [Dataset].

Materials Cloud three-dimensional crystals database (MC3D)

Related Article
Dataset updated
Mar 12, 2022
Dataset provided by
Materials Cloud

The Materials Cloud three-dimensional database is a curated set of relaxed three-dimensional crystal structures based on raw CIF data taken from the external experimental databases MPDS, COD and ICSD. The raw CIF data have been imported, cleaned and parsed into a crystal structure; their ground-state has been computed using the SIRIUS-enabled pw.x code of the Quantum ESPRESSO distribution, and tight tolerance criteria for the calculations using the SSSP protocols.

This entire procedure is encoded into an AiiDA workflow which automates the process while keeping full data provenance. Here, since the original source data of the ICSD and MPDS databases are copyrighted, only the provenance of the final SCF calculation on the relaxed structures can be made publicly available.

The MC3D ID numbers come from a list of unique "parent" stoichiometric structures that has been created and curated from a collection of these experimental databases. Once a parent structure has been optimized using density-functional theory, it is made public and added to the online Discover section of the Materials Cloud (as mentioned, copyright might prevent publishing the original parent). Note that since not all structures have been calculated, some ID numbers are missing from the public version of the database. The full ID of each structure also contains as an appended modifier the functional that was used in the calculations. Since the ID number points to the same unique parent, mc3d-1234/pbe and mc3d-1234/pbesol have the same starting point, but have been then relaxed according to their respective functionals.

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