The Swiss-army knife of atomic simulations

 Atomsk on GitHub

~ News ~
  • 27 April 2020
    Atomsk turns 10 years old! Learn more.
  • 01 April 2020
    "Atomsk becomes closed-source and paying" was an April fool's joke! Atomsk is and always will be freely available and Open Source. Sorry if some of you got worried :-)
  • 06 Jan. 2020
    Happy and atomistic new year 2020! Over the year 2019, Atomsk was downloaded 5800 times and cited in 65 publications.
  • 22 Nov. 2019
    Atomsk has moved to a new server, the official Website is now
  • 24 Oct. 2019
    New binaries are available for Debian/Ubuntu, and for macOS®. You may download here, and learn how to install.
  • 9 Oct. 2019
    Atomsk reached 100 citations! Many thanks to all users worldwide for their encouragements, comments, feedback, and bug hunting.
  • 01 Jan. 2019
    Happy and atomistic new year! :-)
  • 07 Sept. 2018
    new version Beta 0.10.6 released. It fixes a bug in the creation of bicrystals.
  • 04 July 2018
    new version Beta 0.10.3 released. Possibility to create hexagonal LiMO2 lattice, to modify selections, and other bug fixes.
  • 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.
  • 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!
  • 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.
  • 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".
  • 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".
  • 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.
  • 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.
  • 4 Jan. 2017
    Happy and atomistic new year!

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Atomsk is a free, Open Source command-line program dedicated to the creation, manipulation, and conversion of data files for atomic-scale simulations. It supports the file formats used by many programs, including:

Atomsk proposes options for applying elementary transformations: duplicate, rotate, deform, insert dislocations, merge several systems, create bicrystals and polycrystals, etc. These elementary tools can be combined to construct and shape a wide variety of atomic systems. 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