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100+ datasets found
  1. m

    Data from: High-quality, high-information datasets for universal atomistic...

    • archive.materialscloud.org
    • opendata.swiss
    • +1more
    bin
    Updated Mar 3, 2026
  2. m

    MC3D - 3D Crystals Database

    • mc3d.materialscloud.org
    Updated Dec 14, 2022
  3. e

    The Materials Cloud 2D database (MC2D)

    • data.europa.eu
    • opendata.swiss
    • +2more
    unknown
    Updated Jun 27, 2026
  4. o

    Data from: Large-scale machine-learning-assisted exploration of the whole...

    • opendata.swiss
    • archive.materialscloud.org
    • +1more
    Updated Mar 12, 2026
  5. o

    Data from: MC3D: The Materials Cloud computational database of...

    • opendata.swiss
    • archive.materialscloud.org
    • +1more
    Updated Mar 12, 2026
  6. m

    Materials Cloud three-dimensional crystals database (MC3D)

    • archive.materialscloud.org
    • materialscloud-archive-failover.cineca.it
    • +1more
    bin, zip
    Updated Mar 12, 2022
  7. o

    Data from: Machine-learning accelerated identification of exfoliable...

    • opendata.swiss
    • archive.materialscloud.org
    • +1more
    Updated Mar 12, 2026
  8. o

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

    • opendata.swiss
    • archive.materialscloud.org
    Updated Mar 12, 2026
  9. m

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

    • archive.materialscloud.org
    • opendata.swiss
    • +1more
    bin, zip
    Updated Mar 22, 2024
  10. o

    Data from: Optical materials discovery and design with federated databases...

    • opendata.swiss
    • archive.materialscloud.org
    • +1more
    Updated Mar 12, 2026
  11. m

    Data from: Hydroxylation-driven surface reconstruction at the origin of...

    • archive.materialscloud.org
    • opendata.swiss
    • +2more
    bin, txt, zip
    Updated Jan 26, 2026
  12. o

    Data from: A data-driven perspective on the colours of metal-organic...

    • opendata.swiss
    • materialscloud-archive-failover.cineca.it
    • +2more
    Updated Mar 12, 2026
  13. m

    Tunable topological Dirac surface states and van Hove singularities in...

    • archive.materialscloud.org
    • opendata.swiss
    • +1more
    bin
    Updated Sep 26, 2022
  14. c

    Data from: Simulated sulfur K-edge X-ray absorption spectroscopy database of...

    • materialscloud-archive-failover.cineca.it
    • opendata.swiss
    • +2more
    bz2, csv, md +2
    Updated Apr 12, 2023
  15. o

    Machine learning on multiple topological materials datasets

    • opendata.swiss
    • materialscloud-archive-failover.cineca.it
    • +2more
    Updated Mar 12, 2026
  16. o

    Systematic determination of a material's magnetic ground state from first...

    • opendata.swiss
    • archive.materialscloud.org
    Updated Mar 12, 2026
  17. m

    A FEM dataset of Ge film profiles and elastic energies for machine learning...

    • archive.materialscloud.org
    • opendata.swiss
    • +1more
    bin, txt, zip
    Updated Apr 1, 2026
  18. o

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

    • opendata.swiss
    • materialscloud-archive-failover.cineca.it
    • +2more
    Updated Mar 12, 2026
  19. o

    Data from: Crystal-graph attention networks for the prediction of stable...

    • opendata.swiss
    • archive.materialscloud.org
    • +2more
    Updated Mar 12, 2026
  20. o

    Data from: A universal machine learning model for the electronic density of...

    • opendata.swiss
    • archive.materialscloud.org
    • +1more
    Updated Mar 12, 2026
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Cite
Cesare Malosso; Filippo Bigi; Paolo Pegolo; Joseph W. Abbott; Philip Loche; Mariana Rossi; Michele Ceriotti; Arslan Mazitov; Cesare Malosso; Filippo Bigi; Paolo Pegolo; Joseph W. Abbott; Philip Loche; Mariana Rossi; Michele Ceriotti; Arslan Mazitov (2026). High-quality, high-information datasets for universal atomistic machine learning [Dataset]. http://doi.org/10.24435/materialscloud:jc-9f

Data from: High-quality, high-information datasets for universal atomistic machine learning

Related Article
Explore at:
binAvailable download formats
Dataset updated
Mar 3, 2026
Dataset provided by
Materials Cloud
Authors
Cesare Malosso; Filippo Bigi; Paolo Pegolo; Joseph W. Abbott; Philip Loche; Mariana Rossi; Michele Ceriotti; Arslan Mazitov; Cesare Malosso; Filippo Bigi; Paolo Pegolo; Joseph W. Abbott; Philip Loche; Mariana Rossi; Michele Ceriotti; Arslan Mazitov
License

Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
License information was derived automatically

Description

The quality, consistency, and information content of training data is often what determines the practical value of machine-learning models for atomistic simulations. Yet, many widely used electronic-structure databases are assembled having materials screening as primary goal rather than robust force-field learning, are limited in their scope to a specific class of chemical compounds, and/or employ inconsistent DFT functionals and settings. Here we introduce MAD-1.5, a highly curated dataset designed explicitly for training broadly applicable atomistic models across the periodic table at high levels of theory. MAD-1.5 extends the MAD dataset with targeted enrichment strategies that improve the coverage of chemical space to 102 elements while keeping the total number of configurations compact. All structures are computed with a single, standardized all-electron DFT workflow using the r2SCAN meta-GGA functional and consistent convergence settings, ensuring uniformity across chemically heterogeneous systems. The dataset encompasses molecules, clusters, bulk crystals, surfaces, and low-dimensional structures, and its quality and consistency are further enhanced by outlier removal using uncertainty quantification. We demonstrate the high accuracy that can be achieved with the proposed dataset by training PET-MAD-1.5, a generally applicable r2SCAN interatomic potential that covers 102 elements in the periodic table and achieves exceptional levels of benchmark accuracy and stability in challenging simulation protocols.

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