Tutorials#
This directory contains examples of how to use ASE.
For running the examples install ase.
pip install ase
Some more advanced examples might need additional packages.
Most of the tutorials will use the EMT potential,
but any other Calculator could be plugged in instead.
We are still porting old tutorials to the current tutorial format. Many tutorials are available here, but some may not have been ported yet. Tutorials still in legacy format can be found under Getting started (legacy format).
Note
You can also take a look at tutorials from previous Events.
Note
The ase.ga package has moved to
ase-ga
including tutorials.
Introductory tutorials#
This is a collection of starting examples.
It contains the introduction example of ase, including an introduction to the aoms object, how to read and write structures, adding a calculator, relax structures, visualize and run molecular dynamics.
Python examples#
This is a collection of python examples.
ASE tutorials#
This is a collection of more advanced tutorials for ASE.
Constrained Calculations - Surface diffusion energy barriers
Surface diffusion energy barriers using the Nudged Elastic Band (NEB) method
NEB: Dissociation of a molecule using the NEB method
NEB with IDPP: Image Dependent Pair Potential for improved interpolation of NEB initial guess
NEB and Dimer method for Self-diffusion on the Al(110) surface
Gallery#
Fine tuning POV-Ray settings for high quality images
External calculators#
Configuring and using calculators using external codes.
