Tutorials

Python

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.

ASE

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

Basic property calculations

• Atomization energy
• Equation of state (EOS)
• Finding lattice constants using EOS and the stress tensor

Surface adsorption

• Surface adsorption study using the ASE database

Global optimization

• Constrained minima hopping (global optimization)

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
• Image Dependent Pair Potential for improved interpolation of NEB initial guess
• Self-diffusion on the Al(110) surface using the NEB and Dimer method

ASE database

• Introduction to ASE databases

Molecular Dynamics

• Molecular dynamics
• Equilibrating a TIPnP Water Box
• Equilibrating an MD box of acetonitrile

Uncategorized

• Tools for defect calculations
• ASE for QM/MM Simulations
• Dimensionality analysis
• Calculating Delta-values
• 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