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.本数据集包含为使用量子ESPRESSO（Quantum ESPRESSO，简称QE）构建材料数据库而遴选的赝势。该项遴选以SSSP与THEOS基准测试结果为依据，核心目标为最小化不同元素组合下出现异常的能量-体积（E-V）行为。 尽管本研究已谨慎优先选取可产出准确且稳定结果的赝势，但仍需提请用户注意：并非所有元素组合与结构都能保证得到可靠的E-V曲线。本数据集所采用的赝势均在可行范围内最大化计算精度。 文件1element_data_PBE.zip基于上述赝势生成，包含采用PBE泛函（PBE）的单元素密度泛函理论（Density Functional Theory，简称DFT）数据。 本数据集旨在为计算材料科学领域的高通量DFT计算及数据库构建工作提供支撑。