CRYSTALLine 0.2.5

A program to build, display and manipulate the structures used by the CRYSTAL quantum-chemistry code, to animate the vibrational modes computed from them, and to plot the properties a calculation returns.

Documentation

CRYSTALLine is in beta. Errors are to be expected, and bug reports, suggestions, comments and requests for new features are all welcome.

Installation

Python 3.11 or newer, in an environment of its own:

conda create --name crystal python=3.12 && conda activate crystal
pip install CRYSTALLine
crystalline

If it does not start, crystalline --check reports what is missing. See the installation page.

What it does

• Displays crystals, slabs, polymers and molecules in an interactive 3D view, with their crystallography beside them — space group or layer group, lattice parameters, density — recomputed as the structure is edited.
• Reads the vibrational modes from a CRYSTAL output and animates them, at Γ and at the q points of a dispersion calculation, with export to GIF, MP4 and more.
• Edits structures: atoms, elements, cells, supercells, and the symmetry itself.
• Writes CRYSTAL (.d12) and properties (.d3) input decks from the structure on screen, with the band path chosen on the Brillouin zone.
• Plots what comes back: electronic bands and densities of states, IR and Raman spectra, elastic properties, equations of state, phonon bands, XRD.

The documentation describes each of these in turn.

License

GNU General Public License v3.0 or later.

Acknowledgements

Built on the CRYSTALClear I/O and plotting framework for the CRYSTAL code, and following in the tradition of MOLDRAW, written by Prof. Piero Ugliengo.

Developed with the assistance of Claude (Anthropic), using Claude Code.

Contact

• Website: https://www.crystal.unito.it
• Email: crystalunito@gmail.com
• Instagram: @crystaldevs