Setting up bulk alloys and/or segregated surfaces

logsdail / carmm

Scripts for creation, manipulation and analysis of geometric and electronic structure of molecular models

GNU General Public License v3.0

5 stars 18 forks source link

Setting up bulk alloys and/or segregated surfaces #15

Open logsdail opened 4 years ago

logsdail commented 4 years ago

Using the information we have for bulks, can we derive an easy Pythonic workflow with e.g. ASE for managing the creation of alloy or segregated surfaces?

logsdail commented 4 years ago

Functionality is there for mixed alloys, but no accounting for structural changes. This needs to be accounted for either implicitly or explicitly.

logsdail commented 2 years ago

@larakabalan what is the situation on this? Is there functionality outstanding - I can't remember what my comment means above. Is it to do with surfaces and concentrations there? Do we need this functionality?