文章基本信息

标题：A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals
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作者：Jonathan Schmidt ; Hai-Chen Wang ; Tiago F.T.Cerqueira 等
期刊名称：Scientific Data
电子版ISSN：2052-4463
出版年度：2022
卷号：9
期号：1
页码：1-8
DOI：10.1038/s41597-022-01177-w
语种：English
出版社：Nature Publishing Group
摘要：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 .