KSSOLV Toolbox: A MATLAB Graphical User Interface for Plane-Wave Density Functional Theory Calculations

KSSOLV (Kohn-Sham Solver) is a MATLAB package for plane-wave Kohn-Sham density functional theory (DFT) calculations. Here, we present the KSSOLV Toolbox, a MATLAB-based graphical and workflow-oriented environment built on KSSOLV to simplify the setup, execution, and analysis of plane-wave DFT calculations. The toolbox integrates structure import, symmetry analysis, self-consistent and non-self-consistent calculations, postprocessing, and visualization within a unified interface, while retaining access to the underlying KSSOLV computational backend. To improve reproducibility and project management, calculation settings, workflows, and results are organized in a single project file. We further assess the numerical consistency and practical computational behavior of the toolbox through benchmark calculations against established plane-wave codes. Comparisons with Quantum ESPRESSO show close agreement in total energies and atomic forces, and single-thread CPU timing tests against M-SPARC, DFTK.jl, PyPWDFT, and Quantum ESPRESSO clarify the computational performance of KSSOLV for PBE and HSE06 calculations on Si systems of different sizes. The KSSOLV Toolbox is intended as a transparent and accessible platform for plane-wave DFT workflow organization, method development, validation, and rapid prototyping.