Slater–Koster Parameters Fitted to PBE (QE-Based) Without Short‑Range Repulsion

This dataset provides Slater-Koster parameter files (.skf format) fitted to PBE-level band structures using the skprogs-v.0.2.1 toolkit and pseudopotentials mainly from the Quantum ESPRESSO pslibrary. Fitting was performed under non-spin-polarized conditions, and repulsive force terms are omitted (dummy values only), making the parameters unsuitable for force or molecular dynamics calculations. Parameters were optimized using Bayesian search to minimize deviations from QE band dispersions, followed by manual visual inspection to ensure qualitative agreement. While more comprehensive datasets like PTBP exist, this set may serve as a complementary reference, especially for element combinations not fully covered elsewhere. Lanthanides were fitted using pseudopotentials that do not explicitly resolve f-orbitals, and elements beyond thorium (Th) are not included due to fitting limitations. Although such elements are relevant for nuclear materials, they are not supported in this release. Band structure validation results are included in the band_check directory. Outputs from multiple platforms (Linux and Windows) are provided to highlight environment-dependent variability; some parameter sets may fail depending on system configuration. See the info/ directory for system details. The energy–volume (E–V) curves used for fitting are available at: https://doi.org/10.5281/zenodo.17512115 These were also computed under non-spin conditions, with potential MEAM-related applications in mind.本数据集提供基于skprogs-v.0.2.1工具包及主要取自Quantum ESPRESSO pslibrary的赝势，针对PBE级能带结构拟合得到的斯莱特-科斯特（Slater-Koster）参数文件（.skf格式）。本次拟合在非自旋极化条件下完成，且省略了排斥力项（仅保留占位符数值），因此该参数集不适用于力计算或分子动力学模拟。 参数通过贝叶斯搜索进行优化，以最小化与QE能带色散的偏差，随后通过人工目视检查确保定性匹配。尽管存在PTBP等更全面的数据集，但本数据集可作为补充参考，尤其适用于其他数据集未完全覆盖的元素组合场景。 镧系元素采用未明确分辨f轨道的赝势进行拟合，且由于拟合限制，未包含钍（Th）之后的元素。尽管此类元素与核材料相关，但本版本暂不支持。 能带结构验证结果存于band_check目录中。本数据集提供了多平台（Linux与Windows）的输出结果，以体现环境依赖的差异性；部分参数集可能因系统配置不同而无法正常运行。系统细节请参阅info/目录。 用于拟合的能量-体积（E-V）曲线可通过以下链接获取：https://doi.org/10.5281/zenodo.17512115。该曲线同样在非自旋条件下计算得到，旨在支持与MEAM相关的潜在应用。