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A new dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals

Jonathan Schmidt1, Hai-Chen Wang1, Tiago F. T. Cerqueira2, Silvana Botti3*, Miguel A. L. Marques1*

1 Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, 06120 Halle (Saale), Germany.

2 CFisUC, Department of Physics, University of Coimbra, Rua Larga, 3004-516 Coimbra, Portugal

3 Institut für Festkörpertheorie und -optik and European Theoretical Spectroscopy Facility, Friedrich-Schiller-Universität Jena, D-07743 Jena, Germany

* Corresponding authors emails: silvana.botti@uni-jena.de, miguel.marques@physik.uni-halle.de
DOI10.24435/materialscloud:r5-gx [version v1]

Publication date: Apr 09, 2021

How to cite this record

Jonathan Schmidt, Hai-Chen Wang, Tiago F. T. Cerqueira, Silvana Botti, Miguel A. L. Marques, A new dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals, Materials Cloud Archive 2021.60 (2021), doi: 10.24435/materialscloud:r5-gx.


In the past decade we have witnessed the appearance of large databases of calculated material properties. These are most often obtained with the Perdew-Burke-Ernzerhof (PBE) functional of density-functional theory, a well established and reliable technique that is by now the standard in materials science. However, there have been recent theoretical developments that allow for an increased accuracy in the calculations. Here, we present a dataset of calculations for 175k solid-state materials obtained with two improved functionals: PBE for solids (that yields consistently better geometries than the PBE) and SCAN (probably the best all-around functional at the moment). Our results provide an accurate overview of the landscape of stable (and nearly stable) materials, and as such can be used for more reliable predictions of novel compounds. They can also be used for training machine learning models, or even for the comparison and benchmark of PBE, PBE for solids, and SCAN.

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File name Size Description
45.1 MiB Compressed json file containing the PBEsol calculations
45.3 MiB Compressed json file containing the SCAN calculations
17.4 MiB Table containing a summary of the calculations
1.4 KiB Example code and description of the data fields in the summary


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Jonathan Schmidt, Hai-Chen Wang, Tiago F. T. Cerqueira, Silvana Botti, and Miguel A. L. Marques (submitted)


density-functional theory high-throughput SCAN PBE for solids

Version history:

2021.60 (version v1) [This version] Apr 09, 2021 DOI10.24435/materialscloud:r5-gx