Simple structure relaxation

This is a very simple example of a structure relaxation.

from ase.build import molecule
from ase.calculators.emt import EMT
from ase.optimize import BFGS

atoms = molecule('H2O')
atoms.calc = EMT()
opt = BFGS(atoms, trajectory='H2O.traj')
opt.run(fmax=0.05)

      Step     Time          Energy          fmax
BFGS:    0 15:29:31        2.619811        7.738365
BFGS:    1 15:29:31        1.912906        1.345448
BFGS:    2 15:29:31        1.882033        0.403474
BFGS:    3 15:29:31        1.879275        0.031663

np.True_