Atomsk

The Swiss-army knife of atomic simulations

Atomsk on GitHub

~ News ~
  • 22 March 2017
    new version Beta 0.9.2 released. It fixes a bug in the reading of CIF files, and another bug in the reading of VASP POSCAR files.
  • 17 March 2017
    new version Beta 0.9.1 released. It fixes a bug in the neighbor search algorithm.
  • 01 March 2017
    new version Beta 0.9 released. Better support for CIF files and symmetry operations, support of file formats used in TEM image simulations (Dr Probe, JEMS, QSTEM), and more!
  • 13 Jan. 2017
    version Beta 0.8.8 released. It fixes a bug in option "-unskew", and a bug when writing LAMMPS files with more than 100 millions atoms.
  • 10 Jan. 2017
    Atomsk is cited in a new article published in Nanotechnology.
  • 4 Jan. 2017
    Happy and atomistic new year!
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Examples of atomic systems constructed with Atomsk.
(a) A polycrystal of fcc aluminium, generated with Atomsk and visualized with Atomeye.
(b) A quadrupole of 1/2[111] screw dislocations in α-iron. The initial system was constructed with Atomsk, and relaxed with VASP (see Ref.). Then the component αzz of the Nye tensor was computed with Atomsk and visualized with Atomeye.
(c) A [110] edge dislocation in SrTiO3 perovskite, constructed with Atomsk, relaxed with LAMMPS, and viewed with VESTA.
(d) A carbon nanotube, viewed with Atomeye.

Atomsk is an Open Source command-line program that aims at creating, manipulating, and converting atomic systems. It supports the file formats used by many programs, including:

Atomsk also offers to transform and shape atomic systems: duplication, rotation, deformation, insertion of dislocations, merging several systems, create bicrystals and polycrystals, etc. To learn more you are invited to read the documentation, and to follow the tutorials.

If you use Atomsk in your work, the citation of the following article will be greatly appreciated: