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. 2022 Mar 2;9(1):64.
doi: 10.1038/s41597-022-01177-w.

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

Jonathan Schmidt  1 , Hai-Chen Wang  1 , Tiago F T Cerqueira  2 , Silvana Botti  3 , Miguel A L Marques  4
Affiliations

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

Jonathan Schmidt et al. Sci Data. .

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 crystalline materials obtained with two functionals: geometry optimizations are performed with PBE for solids (PBEsol) that yields consistently better geometries than the PBE functional, and energies are obtained from PBEsol and from SCAN single-point calculations at the PBEsol geometry. Our results provide an accurate overview of the landscape of stable (and nearly stable) materials, and as such can be used for reliable predictions of novel compounds. They can also be used for training machine learning models, or even for the comparison and benchmark of PBE, PBEsol, and SCAN.

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Conflict of interest statement

The authors declare no competing interests.

Figures

Fig. 1
Fig. 1
Distribution of (a) number of different chemical elements per unit cell, (b) number of atoms per unit cell, (c) index of space groups, and (d) crystal systems for all the materials in our dataset.
Fig. 2
Fig. 2
Periodic table depicting the chemical elements present in our dataset. The number beneath the chemical symbol is the number of materials present in the dataset that contain the given element.
Fig. 3
Fig. 3
Left: Distribution and scatter plots of volumes per atom calculated with PBE (from the primary data) and PBEsol functionals. The width of the bins is 0.35 Å3/atom. Right: distribution and scatter plots of the diagonal components of the stress tensor calculated with PBEsol and SCAN at PBEsol geometries. The width of the bins is 0.6 meV/Å3.
Fig. 4
Fig. 4
Left: Distribution and scatter plots of the (in)direct band gaps calculated with PBEsol and SCAN at the PBEsol geometry. The width of the bins is 0.1 eV. Right: Distribution and scatter plots of the distances to the convex hull calculated with PBEsol and SCAN at PBEsol geometries. The corresponding hulls contain 40246 and 38692 materials. The width of the bins is 2 meV/atom.
Fig. 5
Fig. 5
Ternary phase diagrams of the Li–Al–Cu (upper panel) and Mg–Sc–Zn (lower panel) systems, calculated with the PBE (left), PBEsol (middle) and SCAN (right). The blue points indicate compositions on the convex hull, while red points denote materials that are within 50 meV/atom from the hull.
See this image and copyright information in PMC

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