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# 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)
- Optimization with a Genetic Algorithm
- Genetic algorithm Search for stable FCC alloys
- Determination of convex hull with a genetic algorithm
- Genetic algorithm search for bulk crystal structures
- Genetic algorithm search for molecular crystal structures

### 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

### Surface adsorption

- Surface adsorption study using the ASE database

### 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.

## Videos

The following video tutorials are available:

> - Overview and installation of ASE, by Anthony Goodrow (duration: ~5min 30sec; size: 26 MB) - en: