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

abinit Asap Atomistica BigDFT CASTEP CP2K CRYSTAL 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 ACE-Molecule amber DMol³ Gaussian Grimme DFT-D3 gulp Mopac qmmm tip3p ~deMon-Nano

Reference publication on ASE

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