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Atomic Simulation Environment

Project description

ASE is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations.



  • Python 3.6 or later

  • NumPy (base N-dimensional array package)

  • SciPy (library for scientific computing)


  • For ASE’s GUI: Matplotlib (2D Plotting)

  • tkinter (for ase.gui)

  • Flask (for ase.db web-interface)


Add ~/ase to your $PYTHONPATH environment variable and add ~/ase/bin to $PATH (assuming ~/ase is where your ASE folder is).


Please run the tests:

$ ase test  # takes 1 min.

and send us the output if there are failing tests.


Please send us bug-reports, patches, code, ideas and questions.


Geometry optimization of hydrogen molecule with NWChem:

>>> from ase import Atoms
>>> from ase.optimize import BFGS
>>> from ase.calculators.nwchem import NWChem
>>> from import write
>>> h2 = Atoms('H2',
               positions=[[0, 0, 0],
                          [0, 0, 0.7]])
>>> h2.calc = NWChem(xc='PBE')
>>> opt = BFGS(h2, trajectory='h2.traj')
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)
>>> h2.get_potential_energy()  # ASE's units are eV and Ang

This example requires NWChem to be installed.

$ ase gui h2.traj

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