Inputs, relaxed structures and scripts for EPR g-tensor benchmarks with QE-CONVERSE, QE-GIPAW and CASTEP

This record provides the input files, relaxed structures, and post-processing scripts used for first-principles EPR g-tensor benchmarks in periodic supercells, comparing QE-CONVERSE (single-point and covariant converse formulations), QE-GIPAW (linear response), and CASTEP (linear response). Contents include: (i) relaxed defect geometries (CIF), (ii) complete input decks organized by defect and supercell size, (iii) plotting notebook/script used to generate the 3D bar-plot figure reported in the manuscript. The complete numerical results are reported in the manuscript and Supplementary Information. Note: the archive contains third-party pseudopotentials from PSLibrary (GNU GPL); they are not covered by the CC BY 4.0 license of this record. Software used: Quantum ESPRESSO (QE-CONVERSE and QE-GIPAW) and CASTEP; post-processing in Python (ASE/NumPy/Matplotlib).