Building structures

When setting up the structures that you plan to simulate using Asap, it is most common to use the various ASE modules for this task. See the following chapters in the ASE manual:

• Building things: This is the main ASE Manual chapter on building structures.

• General crystal structures and surfaces: Methods for generating crystals with specific orientations. Particularly useful for large chunks of crystals. For smaller systems, consider using the ase.build.bulk method described in the chapter above.

• Nanoparticles and clusters: For particles (surprise, surprise …)

In addition, Asap contains a few more specialized functions with a special focus on Materials Physics:

• Creating nanocrystalline materials

• Creating dislocations