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