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Crystal Visualizer 1.1.0

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@DicksonKam DicksonKam released this 07 Nov 19:09
e9fe18a

Crystal Visualizer now opens CIF files, the format every crystallography database exports (COD, ICSD, Materials Project, CCDC, VESTA).

Try it: https://dicksonkam.github.io/crystal-visualizer/

New: CIF import

  • Reads the cell parameters, the symmetry-operation loop and the atom sites of a CIF 1.1 or CIF2 file, then expands the asymmetric unit to a full P1 cell, so the picture matches VESTA. Fractional or Cartesian sites, quoted and multi-line fields, save frames and mmCIF-style dotted tags are all accepted.
  • Elements come from the type symbol with charges stripped, else from the site label.
  • Structure Info shows the space group, the number of sites and operations, and that a CIF exports as POSCAR (there is no CIF writer yet).
  • Four real examples from the Crystallography Open Database in the examples panel: wurtzite ZnS, rutile TiO₂, α-quartz and monoclinic vanthoffite.
  • Honest limits: a file that names a space group other than P1 but omits the operations loop is refused with a message saying which tools write the loop; sites without coordinates are skipped and partial occupancy is shown in full, each with a notice; first data block only; 10,000-atom cap. See docs/file-formats.md.

Fixes

  • The pinch-zoom browser test no longer fails under Chrome 157: headless Chromium delivers almost no animation frames for seconds after a page load, so the test now waits for frames instead of wall-clock time. The app itself was unaffected.

Formats: CIF (read), POSCAR, XYZ, extended XYZ, XDATCAR (read and write).

Citation metadata in CITATION.cff is updated to 1.1.0.

Crystal Visualizer 1.0.0

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@DicksonKam DicksonKam released this 07 Nov 12:07
94348db

First release of Crystal Visualizer, a crystal-structure viewer and editor that runs entirely in the browser.

Try it: https://dicksonkam.github.io/crystal-visualizer/

What it does

  • Opens VASP POSCAR/CONTCAR, plain and extended XYZ (lattice and pbc aware) and XDATCAR trajectories with a playback timeline. Files are parsed locally; nothing is uploaded.
  • Draws cells the way textbooks do: corner and face atoms as translucent periodic copies, bonds ending at the cell boundary, periodic images and supercells on demand.
  • Measures distances, fractional offsets and angles between up to three atoms, including specific periodic copies.
  • Edits structures: drag atoms and cell edges, type exact coordinates, add, delete, shift and fix atoms, with undo and redo, then exports back to the original format.
  • Makes figures: VESTA element colours, recolouring, light or dark backgrounds, PNG export up to 4× with a transparent option, and MP4 movies of trajectories.

Formats: POSCAR, XYZ, extended XYZ, XDATCAR (read and write).

Runs from any static web server; three.js r128 is bundled, so a downloaded copy works offline. See the README and docs. MIT licensed; citation metadata in CITATION.cff.