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 GNU LGPL license.

ASE provides interfaces to different codes through Calculators which are used together with the central 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 `Calculators`#

ABACUS

Plane-wave and numerical atomic orbital DFT.

ABINIT

Plane-wave DFT and many-body perturbation theory.

Asap

Fast classical potentials (EMT, EAM, …).

Atomistica

Bond-order and reactive potentials.

BigDFT

Wavelet-based DFT.

CASTEP

Plane-wave pseudopotential DFT.

CP2K

Mixed Gaussian and plane-wave DFT and molecular dynamics.

CRYSTAL

Periodic ab initio code with Gaussian basis sets.

DeePMD-kit

Machine-learned deep potential models.

deMon

Gaussian-type orbital DFT (deMon2k).

DFTB+

Density functional tight binding.

DFT-D4

Dispersion corrections for DFT.

DFTK

Plane-wave DFT in Julia.

Elk

All-electron full-potential LAPW DFT.

exciting

All-electron full-potential LAPW DFT.

EMT

Effective medium theory potential for metals.

FHI-aims

All-electron DFT with numeric atom-centered orbitals.

FLEUR

All-electron full-potential LAPW DFT.

GAMESS-US

Quantum chemistry package.

GPAW

PAW DFT with real-space grid, plane-wave and LCAO modes.

GROMACS

Classical molecular dynamics for biomolecular systems.

Hotbit

Density functional tight binding.

JDFTx

Plane-wave DFT with joint density-functional solvation.

KIM

Interatomic models from the OpenKIM repository.

LAMMPS

Classical molecular dynamics.

MOPAC

Semi-empirical quantum chemistry.

NWChem

Quantum chemistry and DFT package.

Octopus

Real-space and real-time TDDFT.

ONETEP

Linear-scaling DFT.

OpenMX

DFT with numerical pseudo-atomic orbitals.

PLUMED

Enhanced sampling and free-energy methods.

Psi4

Quantum chemistry package.

Q-Chem

Quantum chemistry package.

Quantum ESPRESSO

Plane-wave pseudopotential DFT.

SIESTA

DFT with numerical atomic orbitals.

TURBOMOLE

Quantum chemistry package.

VASP

Plane-wave PAW DFT.

xtb

Semi-empirical GFN tight-binding methods.

ORCA

Quantum chemistry package.

ACE-Molecule amber DMol³ Gaussian Grimme DFT-D3 gulp qmmm tip3p deMon-Nano Skala

Reference publication on ASE

News#

The website https://ase-lib.org/ now represents the broader ASE community, whereas the ASE documentation has been moved to https://docs.ase-lib.org. (23 Jun 2026)
ASE version 3.29.0 released (21 June 2026).
Workshop on ASE integration in the wider community held at CECAM, Mainz, Germany June 5-19 (21 Jun 2026).
ASE version 3.28.0 released (17 March 2026).
ASE version 3.27.0 released (28 December 2025).
ASE version 3.26.0 released (12 August 2025).
ASE web page moved to ase-lib.org (8 August 2025).
Workshop focusing on the extended ASE ecosystem held at CECAM, EPFL, Switzerland June 23-27, 2025 (29 June 2025).
ASE version 3.25.0 released (11 April 2025).
ASE version 3.24.0 released (28 December 2024).
ASE version 3.23.0 released (31 May 2024).
Workshop focusing on Open Science with the Atomic Simulation Environment held at Daresbury Laboratory, UK April 24-28, 2023. (Workshop site including tutorials)
ASE version 3.22.1 released (1 December 2021).
ASE version 3.22.0 released (24 June 2021).
ASE version 3.21.1 released (24 January 2021).
ASE version 3.21.0 released (18 January 2021).
New bugfix releases 3.20.1 and 3.19.3 (11 August 2020).
ASE version 3.20.0 released (8 August 2020).
ASE version 3.19.2 released (22 July 2020).
ASE version 3.19.1 released (4 April 2020).
ASE version 3.19.0 released (16 December 2019).
ASE version 3.18.2 released (15 December 2019).
First ASE Workshop held at Chalmers University of Technology, Gothenburg, Sweden, November 19-22, 2019 (15 December 2019).
ASE version 3.18.1 released (20 September 2019).
ASE version 3.18.0 released (19 July 2019).
ASE version 3.17.0 released (12 November 2018).
ASE version 3.16.2 released (5 June 2018).
ASE version 3.16.0 released (21 March 2018).
ASE version 3.15.0 released (28 September 2017).
Bugfix release: ASE version 3.14.1 (28 June 2017).
ASE version 3.14.0 released (20 June 2017).
Reference paper in J. Phys. Condens. Matter: The Atomic Simulation Environment | A Python library for working with atoms (7 June 2017).
ASE version 3.13.0 released (7 February 2017).
Psi-k Scientific Highlight Of The Month: The Atomic Simulation Environment | A Python library for working with atoms (20 January 2017).
ASE version 3.12.0 released (24 October 2016).
ASE version 3.11.0 released (10 May 2016).
ASE version 3.10.0 released (17 March 2016).
Web-page now uses the Read the Docs Sphinx Theme (20 February 2016).
The source code is now on ase/ase (18 September 2015).
ASE version 3.9.1 released (21 Juli 2015).
ASE version 3.9.0 released (28 May 2015).
ASE version 3.8.0 released (22 October 2013).
ASE version 3.7.0 released (13 May 2013).
ASE version 3.6.0 released (24 February 2012).
Bugfix release: ASE version 3.5.1 (24 May 2011).
ASE version 3.5.0 released (13 April 2011).
ASE version 3.4.1 released (11 August 2010).
ASE version 3.4 released (23 April 2010).
ASE version 3.3 released (11 January 2010).
ASE version 3.2 released (4 September 2009).
ASE has reached revision 1000 (16 July 2009).
ASE version 3.1.0 released (27 March 2009).
Improved ase.vibrations module: More accurate and possibility to calculate Infrared intensities (13 March 2009).
ASE version 3.0.0 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)

Atomic Simulation Environment

Contents

Atomic Simulation Environment#

Supported `Calculators`#

News#

Contents#

Atomic Simulation Environment

Contents

Atomic Simulation Environment#

Supported Calculators#

News#

Contents#

Supported `Calculators`#