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=============================
Atomic Simulation Environment
=============================
The Atomic Simulation Environment (ASE) is a set of tools and Python_
modules for setting up, manipulating, running, visualizing and analyzing
atomistic simulations. The code is freely available under the :ref:`GNU LGPL
license <license info>`.
.. _Python: https://www.python.org/
ASE provides interfaces to different codes through :mod:`Calculators
<ase.calculators>` which are used together with the central
:mod:`Atoms <ase.atoms>` object and the many available algorithms in
ASE.
>>> # Example: structure optimization of hydrogen molecule
>>> from ase import Atoms
>>> from ase.optimize import BFGS
>>> from ase.calculators.nwchem import NWChem
>>> from ase.io import write
>>> h2 = Atoms('H2',
... positions=[[0, 0, 0],
... [0, 0, 0.7]])
>>> h2.calc = NWChem(xc='PBE')
>>> opt = BFGS(h2)
>>> opt.run(fmax=0.02)
BFGS: 0 19:10:49 -31.435229 2.2691
BFGS: 1 19:10:50 -31.490773 0.3740
BFGS: 2 19:10:50 -31.492791 0.0630
BFGS: 3 19:10:51 -31.492848 0.0023
>>> write('H2.xyz', h2)
>>> h2.get_potential_energy()
-31.492847800329216
Supported :mod:`Calculators <ase.calculators>`
==============================================
|ABACUS| |abinit| |Asap| |Atomistica| |BigDFT| |CASTEP| |CP2K| |CRYSTAL| |DeePMD-kit| |deMon| |dftb|
|dftd4| |DFTK| |elk| |exciting| |EMT|
|fhi-aims| |fleur| |gamess_us| |gpaw| |gromacs|
|hotbit| |jdftx| |kim| |lammps| |nwchem|
|octopus| |onetep| |openmx| |plumed| |psi4| |qchem| |q_espresso| |siesta| |turbomole| |vasp|
|xtb| |orca|
:mod:`ACE-Molecule <ase.calculators.acemolecule>`
:mod:`~ase.calculators.amber`
:mod:`DMol³ <ase.calculators.dmol>`
:mod:`Gaussian <ase.calculators.gaussian>`
:mod:`Grimme DFT-D3 <ase.calculators.dftd3>`
:mod:`~ase.calculators.gulp`
Mopac_
:mod:`~ase.calculators.qmmm`
:mod:`~ase.calculators.tip3p`
:mod:`~deMon-Nano <ase.calculators.demonnano>`
`Reference publication on ASE <https://iopscience.iop.org/article/10.1088/1361-648X/aa680e/meta>`__
.. _news:
News
====
* :ref:`ASE version 3.24.0 <releasenotes>` released (28 December 2024).
* :ref:`ASE version 3.23.0 <releasenotes>` released (31 May 2024).
* :ref:`ASE version 3.22.1 <releasenotes>` released (1 December 2021).
* :ref:`ASE version 3.22.0 <releasenotes>` released (24 June 2021).
* :ref:`ASE version 3.21.1 <releasenotes>` released (24 January 2021).
* :ref:`ASE version 3.21.0 <releasenotes>` released (18 January 2021).
* New bugfix releases :ref:`3.20.1 <releasenotes>` and :ref:`3.19.3
<releasenotes>` (11 August 2020).
* :ref:`ASE version 3.20.0 <releasenotes>` released (8 August 2020).
* :ref:`ASE version 3.19.2 <releasenotes>` released (22 July 2020).
* :ref:`ASE version 3.19.1 <releasenotes>` released (4 April 2020).
* :ref:`ASE version 3.19.0 <releasenotes>` released (16 December 2019).
* :ref:`ASE version 3.18.2 <releasenotes>` released (15 December 2019).
* First `ASE Workshop <https://ase-workshop.materialsmodeling.org/>`_
held at Chalmers University of Technology, Gothenburg, Sweden,
November 19-22, 2019 (15 December 2019).
* :ref:`ASE version 3.18.1 <releasenotes>` released (20 September 2019).
* :ref:`ASE version 3.18.0 <releasenotes>` released (19 July 2019).
* :ref:`ASE version 3.17.0 <releasenotes>` released (12 November 2018).
* :ref:`ASE version 3.16.2 <releasenotes>` released (5 June 2018).
* :ref:`ASE version 3.16.0 <releasenotes>` released (21 March 2018).
* :ref:`ASE version 3.15.0 <releasenotes>` released (28 September 2017).
* Bugfix release: :ref:`ASE version 3.14.1 <releasenotes>` (28 June 2017).
* :ref:`ASE version 3.14.0 <releasenotes>` released (20 June 2017).
* :ref:`Reference paper <cite>` in
J. Phys. Condens. Matter:
:doi:`The Atomic Simulation Environment | A Python library for working with
atoms <10.1088/1361-648X/aa680e>`
(7 June 2017).
* :ref:`ASE version 3.13.0 <releasenotes>` released (7 February 2017).
* Psi-k *Scientific Highlight Of The Month*:
`The Atomic Simulation Environment | A Python library for working with
atoms <http://psi-k.net/download/highlights/Highlight_134.pdf>`__
(20 January 2017).
* :ref:`ASE version 3.12.0 <releasenotes>` released (24 October 2016).
* :ref:`ASE version 3.11.0 <releasenotes>` released (10 May 2016).
* :ref:`ASE version 3.10.0 <releasenotes>` released (17 March 2016).
* Web-page now uses the `Read the Docs Sphinx Theme
<https://github.com/readthedocs/sphinx_rtd_theme>`_ (20 February 2016).
* The source code is now on https://gitlab.com/ase/ase (18 September 2015).
* :ref:`ASE version 3.9.1 <releasenotes>` released (21 Juli 2015).
* :ref:`ASE version 3.9.0 <releasenotes>` released (28 May 2015).
* :ref:`ASE version 3.8.0 <releasenotes>` released (22 October 2013).
* :ref:`ASE version 3.7.0 <releasenotes>` released (13 May 2013).
* :ref:`ASE version 3.6.0 <releasenotes>` released (24 February 2012).
* Bugfix release: :ref:`ASE version 3.5.1 <releasenotes>` (24 May 2011).
* :ref:`ASE version 3.5.0 <releasenotes>` released (13 April 2011).
* :ref:`ASE version 3.4.1 <download_and_install>` released (11 August 2010).
* :ref:`ASE version 3.4 <download_and_install>` released (23 April 2010).
* :ref:`ASE version 3.3 <download_and_install>` released (11 January 2010).
* :ref:`ASE version 3.2 <download_and_install>` released (4 September 2009).
* ASE has reached revision 1000 (16 July 2009).
* :ref:`ASE version 3.1.0 <download_and_install>` released (27 March 2009).
* Improved :mod:`ase.vibrations` module: More accurate and
possibility to calculate :ref:`infrared` (13
March 2009).
* :ref:`ASE version 3.0.0 <download_and_install>` released (13 November 2008).
* Asap_ version 3.0.2 released (15 October 2008).
* An experimental abinit interface released (9 June 2008).
* Thursday April 24 will be ASE documentation-day. Ten people from
CAMd/Cinf will do a "doc-sprint" from 9 to 16. (17 Apr 2008)
* The new ASE-3.0 Sphinx_ page is now up and running! (2 Apr 2008)
* A beta version of the new ASE-3.0 will be used for the
electronic structure course at CAMd_. (10 Jan 2008)
Contents
========
.. toctree::
about
install
gettingstarted/gettingstarted
tutorials/tutorials
ase/ase
cmdline
tips
gallery/gallery
releasenotes
contact
ecosystem
development/development
faq
ASE Workshop 2019 <workshop/workshop>
.. |ABACUS| image:: static/abacus.png
:target: https://gitlab.com/1041176461/ase-abacus
:align: middle
.. |abinit| image:: static/abinit.png
:target: ase/calculators/abinit.html
:align: middle
.. |Asap| image:: static/asap.png
:target: https://wiki.fysik.dtu.dk/asap
:align: middle
.. |Atomistica| image:: static/atomistica.png
:target: https://github.com/Atomistica/atomistica
:align: middle
.. |BigDFT| image:: static/bigdft.png
:target: https://bigdft.org/
:align: middle
.. |CASTEP| image:: static/castep.png
:target: ase/calculators/castep.html
:align: middle
.. |CP2K| image:: static/cp2k.png
:target: ase/calculators/cp2k.html
:align: middle
.. |CRYSTAL| image:: static/crystal.png
:target: ase/calculators/crystal.html
:align: middle
.. |DeePMD-kit| image:: static/deepmd-kit.png
:target: https://github.com/deepmodeling/deepmd-kit
:align: middle
:height: 75px
.. |deMon| image:: static/demon.png
:target: ase/calculators/demon.html
:align: middle
.. |dftd4| image:: static/dftd4.png
:target: https://github.com/dftd4/dftd4/tree/master/python
:align: middle
.. |elk| image:: static/elk.png
:target: http://elk.sourceforge.net/
:align: middle
.. |EMT| image:: static/emt.png
:target: ase/calculators/emt.html
:align: middle
.. |exciting| image:: static/exciting.png
:target: ase/calculators/exciting.html
:align: middle
.. |dftb| image:: static/dftb.png
:target: ase/calculators/dftb.html
:align: middle
.. |DFTK| image:: static/dftk.png
:target: https://dftk.org/q/ase
:align: middle
.. |fhi-aims| image:: static/fhi-aims.png
:target: ase/calculators/FHI-aims.html
:align: middle
.. |fleur| image:: static/fleur.png
:target: ase/calculators/fleur.html
:align: middle
.. |gamess_us| image:: static/gamess_us.png
:target: ase/calculators/gamess_us.html
:align: middle
.. |gpaw| image:: static/gpaw.png
:target: https://gpaw.readthedocs.io/
:align: middle
.. |gromacs| image:: static/gromacs.png
:target: ase/calculators/gromacs.html
:align: middle
.. |hotbit| image:: static/hotbit.png
:target: https://github.com/pekkosk/hotbit
:align: middle
.. |jdftx| image:: static/jdftx.png
:target: http://jdftx.org/ASE.html
:align: middle
.. |kim| image:: static/kim.png
:target: ase/calculators/kim.html
:align: middle
.. |lammps| image:: static/lammps.png
:target: ase/calculators/lammps.html
:align: middle
.. |nwchem| image:: static/nwchem.png
:target: ase/calculators/nwchem.html
:align: middle
.. |octopus| image:: static/octopus.png
:target: ase/calculators/octopus.html
:align: middle
.. |onetep| image:: static/onetep.png
:target: ase/calculators/onetep.html
:align: middle
.. |openmx| image:: static/openmx.png
:target: ase/calculators/openmx.html
:align: middle
.. |plumed| image:: static/plumed.png
:target: ase/calculators/plumed.html
:align: middle
.. |psi4| image:: static/psi4.png
:target: ase/calculators/psi4.html
:align: middle
.. |qchem| image:: static/qchem.png
:target: ase/calculators/qchem.html
:align: middle
:scale: 40
.. |q_espresso| image:: static/espresso.png
:target: ase/calculators/espresso.html
:align: middle
:scale: 50
.. |siesta| image:: static/siesta.png
:target: ase/calculators/siesta.html
:align: middle
.. |turbomole| image:: static/tm_logo_l.png
:target: ase/calculators/turbomole.html
:align: middle
.. |vasp| image:: static/vasp.png
:target: ase/calculators/vasp.html
:align: middle
.. |xtb| image:: static/xtb.png
:target: https://github.com/grimme-lab/xtb/tree/master/python
:align: middle
.. |orca| image:: static/orca_logo_mpi.png
:target: ase/calculators/orca.html
:align: middle
.. _Mopac: ase/calculators/mopac.html
.. _Sphinx: http://sphinx.pocoo.org
.. _Asap: https://wiki.fysik.dtu.dk/asap
.. _CAMd: https://www.fysik.dtu.dk/english/research/camd/
|
