Perform DFT calculations with B3LYP, PBE, and other functionals. Analyze molecular orbitals, compute properties, calculate lattice energies, and predict crystal morphology with solvent effects.

OCC is completely open source and free to use. Powers the backend of CrystalExplorer. Contribute on GitHub, report issues, or extend functionality for your research needs.

Available as C++ library, WebAssembly, Python package, and JavaScript/TypeScript module. See examples →