Pseudopotentials for Quantum ESPRESSO-Based Database Construction (SSSP/Theos-Informed Selection)

This dataset contains pseudopotentials selected for use in constructing a materials database using Quantum ESPRESSO (QE). The selection was informed by the SSSP and THEOS benchmark results, with a focus on minimizing anomalous energy-volume (E-V) behavior across various elemental combinations. While care was taken to prioritize pseudopotentials that yield accurate and stable results, users should note that not all combinations and structures guarantee reliable E-V curves. The potentials were chosen to maximize computational accuracy where possible. The file 1element_data_PBE.zip was generated using these pseudopotentials and contains single-element DFT data under the PBE functional. This dataset is intended to support high-throughput DFT calculations and database generation efforts in computational materials science.