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.