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.

>>> # 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 CASTEP CP2K deMon dftb elk exciting EMT fhi-aims fleur gpaw gromacs hotbit jacapo jdftx lammps nwchem octopus onetep q_espresso siesta turbomole vasp amber DMol³ Gaussian Grimme DFT-D3 gulp Mopac tip3p

Please go through this check-list to figure out if you need to convert your old ASE trajectory files to the modern file-format:

_images/oldtraj.png

See how to identify and convert old trajectory files here: Converting old PickleTrajectory files to new Trajectory files.

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