Presenting CRYSTALLine beta: build, view and edit CRYSTAL structures on your desktop

[dmitoli]

Dear CRYSTAL community,

We would like to introduce the beta release of CRYSTALLine, a new desktop app to display and edit structures for CRYSTAL, to animate phonon modes, and to plot the properties a calculation returns. It's cross-platform: it runs on Linux, macOS and Windows. It is built on CRYSTALClear, and is free software under the GNU GPL v3.

CRYSTALLine follows in the tradition of MOLDRAW, written by Prof. Piero Ugliengo, which served this community for over twenty years: a program on your own machine for looking at a structure and editing it.

What it does

• Handling of CRYSTAL outputs, .gui/.f34 and CIF files, each in a tab of its own, with crystallographic and calculation data beside it.
• Automated live detection of symmetry (through spglib).
• Easy structure editing through drag-and-drop: add, move, delete or change atoms, build supercells, switch between primitive and crystallographic settings.
• Animation of vibrational modes of a frequency calculation, including out-of-Γ phonons with several exporting options.
• Input builder for CRYSTAL (.d12) and PROPERTIES (.d3) from the structure on screen.
• First Brillouin Zone visualiser and k-path selection.
• Advanced plotting tools (from CRYSTALClear): electronic and phonon band structure, densities of states, IR and Raman spectra (harmonic and anharmonic), elastic surfaces and sections, equations of state, and simulated XRD patterns. Most plots have their options beside them and are redrawn as these are changed.
• Visualisation of crystalline orbitals, charge density and electrostatic potential over the structure as isosurfaces or as slices along a lattice plane.

Installing

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

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

The documentation has a small MgO example to try it, with a band structure and a phonon dispersion.

This is a beta

Accidents may take place. We would be grateful for reports of anything that fails or looks wrong, either in reply to this post or at github.com/crystaldevs/CRYSTALLine/issues. Suggestions for what to add next are more than welcome too.

Links

Documentation: crystaldevs.github.io/CRYSTALLine
Source code: github.com/crystaldevs/CRYSTALLine
PyPI: pypi.org/project/CRYSTALLine

Give it a try!