Computational Input and Output Files for: "Combining Quasiparticle Self-Consistent GW and Machine-Learned DFT+U in Search of Half-Metallic Heuslers"

This dataset contains the complete set of computational input and output files associated with the manuscript: “Combining Quasiparticle Self-Consistent GW and Machine-Learned DFT+U in Search of Half-Metallic Heuslers”. The archive includes all files required to reproduce the electronic structure calculations reported in the study, including: Input files for PBE, PBE+U, HSE, and QPGW calculations Machine-learned Hubbard U parameter workflows and related data Structural files for all investigated Heusler compounds Main output files from production calculations All computational parameters and methodological details are described in the associated publication.