Tutorials (legacy format)#

Note

We are porting the ASE tutorials to sphinx-gallery. Tutorials in this section will be ported and moved to Tutorials.

ASE#

Most of the tutorials will use the EMT potential, but any other Calculator could be plugged in instead.

Note

The ase.ga package has moved to ase-ga including tutorials.

Calculating diffusion/dissociation properties#

• Surface diffusion energy barriers using the Nudged Elastic Band (NEB) method
• Surface diffusion energy barriers using ASE constraints
• Dissociation of a molecule using the NEB method
• Self-diffusion on the Al(110) surface using the NEB and Dimer method

Uncategorized#

• Tools for defect calculations
• ASE for QM/MM Simulations
• Partly occupied Wannier Functions
• Molecular vibrations

Further reading#

For more details:

• Look at the documentation for the individual modules.

• Browse the source code online.

• External tutorial part of Openscience and ASE workshop, Daresbury 2023