If you are not familiar with Python please read What is Python?.
If your ASE scripts make extensive use of matrices you may want to familiarize yourself with Numeric arrays in Python.
Basic property calculations¶
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
- Image Dependent Pair Potential for improved interpolation of NEB initial guess
- Self-diffusion on the Al(110) surface using the NEB and Dimer method
For more details:
The following video tutorials are available: