(currently disabled)

Set calculator

Allows ase.gui to choose a calculator for internal computations (see below). Different density functional codes and force fields, as well as the EMT calculator are available. For the FHI-aims and VASP calculators, it is also possible to export an entire set of input files.

Energy and forces

Invokes the currently set calculator and provides energies and optional forces for all atoms.

Energy minimization

Runs an ASE relaxation using the currently selected calculator with a choice of relaxation algorithm and convergence criteria. Great for quickly (pre-)relaxing a molecule before placing it into a bigger system.