Atomsk

The Swiss-army knife of atomic simulations

 Atomsk on GitHub

~ News ~
  • 04 July 2018
    new version Beta 0.10.3 released. Possibility to create hexagonal LiMO2 lattice, to modify selections, and other bug fixes.
  • 28 June 2018
    Atomsk is cited in a book chapter, and in a new article published in Phys. Status Sol. A.
  • 25 May 2018
    Atomsk is cited in a new article published in Comput. Mater. Science.
  • 24 May 2018
    version Beta 0.10.2 released. Fixes bugs related to the reading and writing of PWscf files.
  • 14 May 2018
    version Beta 0.10.1 released. Possibility to create C14 Laves phase lattice, bug fixes concerning the creation of wurtzite lattices and the writing of JEMS files.
  • 07 May 2018
    Atomsk is cited in a new article published in J. Nanopart. Res..
  • 03 May 2018
    Atomsk is cited in a new article published in Int. J. Engin. Science.
  • 24 April 2018
    version Beta 0.10 released. Possibility to orient hexagonal lattices, to create dislocation loops, to select 3-D shapes from STL files, and much more!
  • 31 March 2018
    Atomsk is cited in three new articles published in Comput. Mater. Science, Nano, and Comput. Mater. Science.
  • 1 Jan. 2018
    Happy and atomistic new year 2018!
  • 08 Dec. 2017
    version Beta 0.9.10 released. It fixes bugs in the option "-dislocation", in the writing of LAMMPS data files, and other small bugs.
  • 21 Nov. 2017
    Atomsk is cited in a new article published in Ceram. Int..
  • 7 Nov. 2017
    Atomsk is cited in a new article published in Int. J. Plast..
  • 16 Oct. 2017
    version Beta 0.9.9 released. It adds the possibility to generate fluorite lattices, and fixes bugs when reading GULP files.
  • 05 Oct. 2017
    version Beta 0.9.8 released. It fixes a bug in the option "-add-atoms".
  • 25 Sept. 2017
    Atomsk is cited in three new articles, published in Acta Mater., J. Nuc. Mater., and Comput. Phys. Comm..
  • 21 Sept. 2017
    version Beta 0.9.7 released. It fixes a bug in the option "-remove-atoms".
  • 4 August 2017
    version Beta 0.9.6 released. It fixes a bug in the option "-dislocation".
  • 7 July 2017
    Atomsk is cited in a new article published in Tribol. Lett..
  • 15 June 2017
    Atomsk is cited in a new article published in Phil. Mag..
  • 23 May 2017
    Atomsk is cited in a new article published in MSMSE.
  • 11 May 2017
    Atomsk is cited in a new article published in the Journal of Molecular and Engineering Materials.
  • 10 May 2017
    Atomsk is cited in a new article published in Computational Materials Science.
  • 9 May 2017
    version Beta 0.9.5 released. It fixes a bug in the option "-fix".
  • 4 May 2017
    version Beta 0.9.4 released. It fixes bugs in the reading of LAMMPS data files, and Quantum Espresso input files.
  • 2 May 2017
    Symbolic limit: for the first time, Atomsk was downloaded more than 400 times in a month.
  • 18 April 2017
    Atomsk is cited in a new article published in Procedia Engineering.
  • 5 April 2017
    version Beta 0.9.3 released. It fixes several bugs related to CIF files, PDB files, VASP POSCAR files, and VESTA files.
  • 22 March 2017
    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
    version Beta 0.9.1 released. It fixes a bug in the neighbor search algorithm.
  • 1 March 2017
    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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Atomsk is an Open Source command-line program dedicated to the creation, manipulation, and conversion of atomic systems. It supports the file formats used by many programs, including:

Atomsk can be used to transform and shape atomic systems: duplicate, rotate, deform, insert dislocations, merge 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:

Examples of atomic systems constructed with Atomsk


A polycrystal of aluminium
View tutorial
A screw dislocation in iron using anisotropic elasticity
View tutorial
An edge dislocation in SrTiO3 perovskite
A gold nanopillar
View tutorial
A dislocation loop in aluminium
View tutorial
A carbon nanotube
View tutorial