A crystal workbench in the browser: view, measure, export

Crysta

← W. Shao Lab Open structure files

Drop structure files here

CIF, SHELX .res and .ins, POSCAR and XYZ. Each file is expanded by its symmetry and sorted into frameworks, networks and whole molecules. Layered metal halides also get the 2D perovskite descriptors. Load several to compare them in one table.

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Colour Size Opacity

Applies to every atom of this element, in every loaded structure.

Copy the selected text, then paste it into a spreadsheet.

Display

Bond colour

Molecules Framework and ions Polyhedra Unit cell Hydrogens Hydrogen bonds Perspective Spin Minor disorder parts

Atom labels

Measure

Click two atoms in the picture.

Right-click a measurement in the picture to remove it.

Export

size

atoms

Transparent background

All three save what is shown: the packing block, with hidden atoms left out. The mol2 file keeps every polyhedron centre, also those set to 0 %. The SVG is a vector drawing in which every atom, bond and face is a separate object to edit; it is drawn without perspective, and objects that pass through each other are approximated. The mol2 file carries the cell; its atom types are guessed from the number of neighbours and every bond is written as single.

Polyhedra

Around

Corners

Within Å

Any element can be the centre and any elements the corners. Inside a polyhedron the centre atom and its bonds are drawn faded. Press a row to change that (100 % is solid, 0 % leaves them out) or its colour, opacity and edges; the cross removes it. Polyhedra you add are drawn next to the others, so one element can be the centre of several sets. They change the picture only, not the coordination numbers in the data cards.

Packing

Limits are in cell fractions along each axis. Molecules are kept whole and placed by their centroid.

Directions and planes

h, u k, v l, w

offsetd

Chromophores and transition dipoles

arrow half-length Å

A chromophore is a plane through atoms you pick on one molecule, plus an in-plane reference axis. It is copied to every symmetry-equivalent molecule. Arrows are double-headed because the sign of a transition dipole is arbitrary.

Crystal data

Framework

Hydrogen bonds

Crysta v0.2.2. Drawn with 3Dmol.js. Symmetry expansion, bonding, molecule assembly and every distance and angle are computed in this page from the file. Nothing is uploaded.

Send feedback

Report a bug or suggest an improvement. Send it straight to Wenhao Shao, which is private and needs no account, or continue on GitHub to post it as a public issue, which needs a free GitHub account.

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The Crysta version and your browser are added automatically. No structure data is sent. Direct notes are delivered by Formspree, a form service.