Other tutorials and exercises

A more comprehensive set of ASE tutorials can be found on the ASE web page. If you got this far, you could try some of those. Some relevant ones are:

  • The manipulating atoms — more on how to edit the atoms.

  • Molecular dynamics (best if you have the ASAP code installed).

  • The diffusion of gold atom tutorial and other “diffusion” tutorials. These introduce constrained optimisations and the NEB (nudged elastic band) method. NEB is an advanced tool for calculating reaction paths.

GPAW provides many other tutorials and exercises as well, some of which are useful for learning ASE functionality in general.