Overview

Overview#

CRYSTALLine CRYSTALLine

CRYSTALLine builds, displays and edits structures for the CRYSTAL quantum-chemistry code, animates vibrational modes computed from them, and plots properties a calculation returns. It runs on Linux, macOS and Windows, and is built on CRYSTALClear.

It follows MOLDRAW, written by Prof. Piero Ugliengo, which served the CRYSTAL community for over twenty years: a program on your own machine for looking at a structure and changing it, rather than a script written each time.

CRYSTALLine is free software under the GNU General Public License v3.

The main window

Main window: crystallography on the left, an interactive view in the centre, vibrational modes on the right.

Main features#

  1. Crystals, slabs, polymers and molecules. A space group for a crystal, a layer group for a slab, a point group for a molecule, with lattice parameters, volume, density and formula beside it, all recomputed when you change anything.

  2. Structures you edit by hand. Drag an atom across the view and bonds, polyhedra and hydrogen bonds follow it. Add, delete, duplicate or change atoms; expand a supercell; swap between primitive and crystallographic settings; retype lattice parameters. Undo reaches back through all of it.

  3. Animated vibrational modes. Modes are read from a CRYSTAL output and animated on your structure. Away from Γ they travel as waves: tile a cell over one period and watch one pass through it. Save the animation as a GIF, as numbered frames, or as MP4, MOV or WebM.

  4. Inputs written from the structure on screen. CRYSTAL (.d12) and PROPERTIES (.d3) decks, shown in full before you save them. Set a band path by clicking corners of a Brillouin zone instead of looking coordinates up.

  5. Plots of the results. Electronic band structures and densities of states, IR and Raman spectra (harmonic and anharmonic), elastic surfaces and sections through them, equations of state, phonon bands and densities of states, simulated XRD patterns.

  6. Densities drawn over the atoms. Crystalline orbitals, charge and spin densities, electrostatic potential, as isosurfaces or sliced open along a lattice plane, on whatever grid CRYSTAL computed them on.

  7. A view you control. Atoms, bonds, hydrogen bonds, coordination polyhedra and cell edges are each switched and styled from the Display panel.

Not supported yet#

Symmetry of a polymer (1D). A polymer is read, drawn, edited and given a band path like any other structure, but its symmetry is a rod group, and spglib names space groups and layer groups only. A polymer is therefore reported by its repeat length, its symmetry cannot be lowered, and its decks are written in rod group 1 with every atom listed.

TOPOND. CRYSTAL’s TOPOND module writes files of its own for the topological analysis of the electron density, and none of them is read here. TopIso3D Viewer is written for that output and draws it as three-dimensional maps. Densities written by ECH3 and POT3 are another matter and are drawn here; see Property plots.

Where to start#

Installation covers installing CRYSTALLine and what to do if it will not start. First steps walks through the window and a file opened in it. The other User guide pages take each part of the program in turn; the Reference pages list menus, file formats and known problems.

Acknowledgments#

CRYSTALLine is built on CRYSTALClear, which reads the CRYSTAL output files and draws the property plots, and it uses ASE, pymatgen, spglib and PyVista.

It was developed with the assistance of Claude (Anthropic), using Claude Code.

Contents