Examples#

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.

Dimensionality analysis

Dimensionality analysis

Equation of state (EOS)

Equation of state (EOS)

Finding lattice constants using EOS and the stress tensor

Finding lattice constants using EOS and the stress tensor

Introduction Examples#

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.

ASE Introduction: Nitrogen on copper

ASE Introduction: Nitrogen on copper

Molecular dynamics

Molecular dynamics

Equilibrating an MD box of acetonitrile

Equilibrating an MD box of acetonitrile

ASE Tutorials#

This is a collection of more advanced tutorials for ASE.

Atomization energy

Atomization energy

What is Python?

What is Python?

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