Atomsk

The Swiss-army knife of atomic simulations

 Atomsk on GitHub

~ News ~
  • Jan. 12, 2024
    New version Beta 0.13.1 released, fixing a bug in mode "--create", see changelog.
  • Dec. 22, 2023
    New version Beta 0.13 released. New modes, bug fixes, see changelog.
  • April 17, 2023
    New version beta-0.12.1 released. It fixes bugs in mode "--merge", and in options "-cut", "-dislocations", "-sort". See changelog.
  • March 22, 2023
    New version beta-0.12 released. See changelog. Also, new tutorial for computing RDFs.
  • Jan. 23, 2023
    Atomsk reached 600 citations! Many thanks to all users worldwide for their encouragements, comments, feedback, and bug hunting.
  • Jan. 3, 2023
    Happy and atomistic new year! Over the year 2022, Atomsk was downloaded 12,880 times and cited in over 200 publications.
  • Sept. 6, 2022
    Atomsk reached 500 citations.
  • Feb. 28, 2022
    Atomsk reached 400 citations.
  • Jan. 3, 2022
    Happy and atomistic new year! Over the year 2021, Atomsk was downloaded 10,700 times and cited in 138 publications.
  • Nov. 4, 2021
    New version beta-0.11.2 released, fixing bugs when introducing dislocation loops, in neighbor search, and in computing the RDF. See changelog.
  • October 30, 2021
    For the first time, Atomsk was downloaded more than 1,000 times in a month!
  • September 9, 2021
    New version beta-0.11.1 released, fixing many bugs. See changelog.
  • February 4, 2021
    Need a handy guide to Atomsk? Download the cheat sheet!
  • January 13, 2021
    New version beta-0.11 released. Major performance improvements, new options and formats, bug fixes. See changelog. Enjoy!
  • January 4, 2021
    Happy and atomistic new year! During 2020, Atomsk was downloaded 8500 times, and cited in 100 published articles. Thanks to all!
  • 12 Oct. 2020
    Atomsk reached 200 citations! Many thanks to all users worldwide for their encouragements, comments, feedback, and bug hunting.
  • 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 https://atomsk.univ-lille.fr.
  • 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!
More...

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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 in the field of computational materials sciences. It supports the file formats used by many programs, including:

Atomsk can generate common lattice types such as fcc, bcc, hcp, and perform elementary transformations: duplicate, rotate, deform, insert dislocations, merge several systems, create twins, bicrystals and polycrystals, and so on. 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


Examples of lattice types supported by Atomsk: bcc, fcc, diamond, rock-salt, perovskite, hcp.
View tutorial
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