Calculate
(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.