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100+ datasets found
  1. d

    Materials Cloud three-dimensional crystals database (MC3D) - Dataset -...

    • b2find.dkrz.de
    Updated Apr 27, 2023
    + more versions
  2. d

    The Materials Cloud 2D database (MC2D) - Dataset - B2FIND

    • b2find.dkrz.de
    Updated Apr 4, 2023
    + more versions
  3. m

    Data from: Bias free multiobjective active learning for materials design and...

    • archive.materialscloud.org
    Updated Feb 22, 2021
    + more versions
  4. m

    Data from: OSCAR: An extensive repository of chemically and functionally...

    • archive.materialscloud.org
    • materialscloud-archive-failover.cineca.it
    Updated Aug 30, 2022
    + more versions
  5. c

    Data from: Self-consistent Hubbard parameters from density-functional...

    • materialscloud-archive-failover.cineca.it
    • archive.materialscloud.org
    Updated Nov 9, 2020
    + more versions
  6. m

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

    • archive.materialscloud.org
    • materialscloud-archive-failover.cineca.it
    Updated Jul 22, 2022
    + more versions
  7. m

    A new dataset of 415k stable and metastable materials calculated with the...

    • archive.materialscloud.org
    • materialscloud-archive-failover.cineca.it
    Updated May 1, 2023
    + more versions
  8. c

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

    • materialscloud-archive-failover.cineca.it
    • archive.materialscloud.org
    Updated Apr 12, 2023
    + more versions
  9. c

    Data from: Data-driven studies of magnetic two-dimensional materials

    • materialscloud-archive-failover.cineca.it
    • archive.materialscloud.org
    Updated May 20, 2019
    + more versions
  10. c

    Carrier lifetimes and polaronic mass enhancement in the hybrid halide...

    • materialscloud-archive-failover.cineca.it
    • archive.materialscloud.org
    Updated May 7, 2021
    + more versions
  11. m

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

    • archive.materialscloud.org
    • materialscloud-archive-failover.cineca.it
    Updated Aug 1, 2018
    + more versions
  12. m

    Complexity of many-body interactions in transition metals via...

    • archive.materialscloud.org
    Updated Mar 22, 2024
    + more versions
  13. m

    Data from: Chemical Shifts in Molecular Solids by Machine Learning Datasets

    • archive.materialscloud.org
    • materialscloud-archive-failover.cineca.it
    Updated Oct 22, 2019
    + more versions
  14. c

    Record removed

    • materialscloud-archive-failover.cineca.it
    • archive.materialscloud.org
    Updated Dec 2, 2019
    + more versions
  15. m

    Record removed

    • archive.materialscloud.org
    • materialscloud-archive-failover.cineca.it
    Updated Jun 24, 2024
  16. m

    Ab initio thermodynamics of liquid and solid water: supplemental materials

    • archive.materialscloud.org
    • materialscloud-archive-failover.cineca.it
    Updated Dec 4, 2018
    + more versions
  17. m

    Data from: High-throughput magnetic co-doping and design of exchange...

    • archive.materialscloud.org
    • materialscloud-archive-failover.cineca.it
    Updated Sep 23, 2024
    + more versions
  18. o

    Cloud-SPAN Metagenomics Course Session 1: QC & Assembly

    • explore.openaire.eu
    Updated Oct 1, 2022
  19. c

    Record removed

    • materialscloud-archive-failover.cineca.it
    • archive.materialscloud.org
    Updated Nov 18, 2022
  20. W

    Construction materials for coal conversion: performance and properties data

    • cloud.csiss.gmu.edu
    • data.wu.ac.at
    pdf
    Updated Aug 8, 2019
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(2023). Materials Cloud three-dimensional crystals database (MC3D) - Dataset - B2FIND [Dataset]. https://b2find.dkrz.de/dataset/3c283b29-41b2-54d8-86a3-5cfd65e1de24

Materials Cloud three-dimensional crystals database (MC3D) - Dataset - B2FIND

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Dataset updated
Apr 27, 2023
Description

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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