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

Authors: J. Schmidt, H.-C. Wang, T.F.T. Cerqueira, S. Botti, and M.A.L. Marques

Ref.: Sci. Data 9, 64 (2022)

Abstract: 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 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. 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.

Citations: 0 (Google scholar)

DOI: 10.1038/s41597-022-01177-w

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Bibtex:

@article{Schmidt_2022,
	doi = {10.1038/s41597-022-01177-w},
	url = {https://doi.org/10.1038%2Fs41597-022-01177-w},
	year = 2022,
	month = {mar},
	publisher = {Springer Science and Business Media {LLC}},
	volume = {9},
	number = {1},
	author = {Jonathan Schmidt and Hai-Chen Wang and Tiago F. T. Cerqueira and Silvana Botti and Miguel A. L. Marques},
	title = {A dataset of 175k stable and metastable materials calculated with the {PBEsol} and {SCAN} functionals},
	journal = {Scientific Data}
}