KSSOLV Toolbox

KSSOLV Toolbox brings the Kohn-Sham Solver (KSSOLV) into a visual MATLAB^® workspace for first-principles materials research. Users can import or build molecules, crystals, surfaces, interfaces, defects, polymers, and amorphous structures, then connect calculation steps and review results in one project. The 3D modeling workspace offers previews, measurements, and undo. Built-in viewers display atomic structures, electronic band plots, and scientific 3D data from CHGCAR, Cube, and XSF files. A .ks project file keeps structures, settings, workflows, figures, and results together so you can resume or share your work.

Researchers, students, and engineers in materials science and fields such as semiconductors, automotive, energy, and catalysis can use the toolbox to prepare models and examine results without writing lengthy scripts. The toolbox supports newcomers and experienced MATLAB users, including those people who teach or test new methods. You can run jobs locally or on a configured remote MATLAB system or cluster, track their progess, and retrieve the results. Users can repeat modeling steps, prepare several structures, and automate routine work. When configured, the Command Window can also accept prompts through Ollama or an OpenAI-compatible service.

The MATLAB toolbox runs in MATLAB desktop R2025a or later and uses MATLAB code to call KSSOLV for calculations and visualization. Its user interface and documented MATLAB APIs are included together, so users can import and export structures, automate modeling steps, and connect the toolbox to existing MATLAB scripts. Optional standalone installers for Windows, macOS, and Linux use the matching MATLAB Runtime and do not require a full MATLAB installation. Optimization Toolbox™ enables an optional geometry optimization method. Parallel Computing Toolbox™ is required for remote computing from MATLAB Desktop. With a compatible GPU, Parallel Computing Toolbox also enables acceleration of supported solver steps.