Atomic Simulation Environment

The Atomistic 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.

Alphabetical list of all modules:

atom atoms calculators constraints
db dft data ga
gui infrared io lattice
md neb optimize parallel
phonons spacegroup structure surface
transport thermochemistry units utils
vibrations visualize vtk  


abinit Asap CASTEP dftb elk exciting EMT fhi-aims fleur gpaw gromacs hotbit jacapo jdftx lammps nwchem siesta turbomole vasp Gaussian Mopac