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Understanding the applicability and limitations of electronic-structuremethods needs careful and efficient comparison with accurate reference data.Knowledge of the quality and errors of electronic-structure calculations iscrucial to advanced method development, high-throughput computations, and dataanalyses. In this paper, we present a test set for computational materialsscience and engineering (MSE), that aims to provide accurate and easilyaccessible crystal properties for a hierarchy of exchange-correlationapproximations, ranging from the well-established mean-field approximations tothe state-of-the-art methods of many-body perturbation theory. We considercohesive energy, lattice constant and bulk modulus as representatives for thefirst- and second-row elements and their binaries with cubic crystal structuresand various bonding characters. A strong effort is made to push the borders ofnumerical accuracy for cohesive properties as calculated using thelocal-density approximation (LDA), several generalized gradient approximations(GGAs), meta-GGAs and hybrids in \textit{all-electron} resolution, and thesecond-order M\o{}ller-Plesset perturbation theory (MP2) and the random-phaseapproximation (RPA) with frozen-core approximation based on\textit{all-electron} Hartree-Fock, PBE and/or PBE0 references. This results inover 10,000 calculations, which record a comprehensive convergence test withrespect to numerical parameters for a wide range of electronic structuremethods within the numerical atom-centered orbital framework. As anindispensable part of the MSE test set, a web site is established\href{http://mse.fhi-berlin.mpg.de}{\texttt{http://mse.fhi-berlin.mpg.de}}.This not only allows for easy access to all reference data but also providesuser-friendly graphical tools for post-processing error analysis.

new journal of physics

Test set for materials science and engineering with user-friendly  graphic tools for error analysis: Systematic benchmark of the numerical and  intrinsic errors in state-of-the-art electronic-structure approximations