| Votes | By | Price | Discipline | Year Launched |
| Crystalsolutions | FREE | Interdisciplinary |
CRYSTAL is a state-of-the-art computational chemistry software package designed for ab initio modelling of periodic systems (crystals, surfaces, nanostructures). It uses atom-centered Gaussian basis functions within Hartree-Fock and density functional theory frameworks to compute electronic structure, geometry optimizations, vibrational properties and more for systems with periodic symmetry.
Who it serves & how
CRYSTAL serves researchers in materials science, solid-state chemistry, condensed matter physics and nanotechnology — anywhere modelling of periodic crystalline systems is required. For example, a lab working on semiconductor surfaces, metal-oxide photocatalysts or 2D materials could use CRYSTAL to compute band structures, density of states, structural relaxations or phonon spectra. The software is developed by the Theoretical Chemistry Group at University of Turin in Italy and collaborators.
Key features & value
- Version 23 (“CRYSTAL23”) introduces major enhancements: support for two-component spinor basis sets (spin-orbit coupling), non-collinear magnetism and advanced meta-GGA / hybrid functionals (e.g., SCAN, r2SCAN, MN15-L) for solid-state systems.
- Ability to model 3D crystals, 2D slabs and 1D nanorods/nanotubes within the same framework, including treatment of defects, surfaces and low-dimensional periodicity.
- Tools for derived properties: electronic band structures, vibrational frequencies, elastic and thermo-elastic properties, anharmonicity, and topological analyses of electron density (via companion tool TOPOND).
- High parallel performance and exploitation of symmetry for efficient calculations on large periodic systems.
Considerations
- As a specialist solid-state quantum chemistry code, CRYSTAL requires good understanding of computational methods, periodic boundary conditions, basis set selection and convergence parameters — learning curve can be steep.
- Licensing is required for full use, while evaluation copies may exist for academics, labs should check cost and support.
- For extremely large systems (e.g., huge supercells with thousands of atoms) or certain plane-wave DFT workflows, other software might be more efficient — CRYSTAL is optimized for Gaussian-type basis sets in periodic systems.