Journal Article

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

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

2022

Overview

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. Measurement(s) optimized geometry (PBESol) • total energy (PBESol, Scan) • bandgap (PBESol, Scan) Technology Type(s) Density functional theory (VASP) Factor Type(s) Exchange correlation functional • Crystal structure

• Publisher: Nature Publishing Group UK,Nature Publishing Group,Nature Portfolio
• Subject: 639/301/1034 / 639/766/119 / Crystal structure / Data Descriptor / Geometry / Humanities and Social Sciences / Learning algorithms / Machine learning / multidisciplinary / Science / Science (multidisciplinary)