Atomic Simulation Environment

Atomic Simulation Environment#

ASE User Experience Poll

In preparation of the CECAM Flagship workshop The Atomic Simulation Environment: Integration into Wider Community Projects taking place June 15-19, 2026 in Mainz, Germany (registration closed), we are conducting a user survey:

Please take part by filling out the ASE User Experience Poll by 1st of June 2026.

It targets all ASE users and people interested in ASE and aims to give us an overview on how ASE user experience and performance can be improved in the future, as well as what features are desirable. Results will be discussed at the ASE CECAM workshop 2026.

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 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 mopac nwchem octopus onetep openmx plumed psi4 qchem q_espresso siesta turbomole vasp xtb orca

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

Reference publication on ASE

News#

Contents#