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.

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

Atoms and calculators

Atoms and calculators

Manipulating Atoms

Manipulating Atoms

Nanoparticle

Nanoparticle

Python Examples#

This is a collection of python examples.

Numeric arrays in Python

Numeric arrays in Python

What is Python?

What is Python?

ASE Tutorials#

This is a collection of more advanced tutorials for ASE.

Finding lattice constants using EOS and the stress tensor

Finding lattice constants using EOS and the stress tensor

Equilibrating an MD box of acetonitrile

Equilibrating an MD box of acetonitrile

Surface adsorption study using the ASE database

Surface adsorption study using the ASE database

Atomization energy

Atomization energy

Constrained minima hopping (global optimization)

Constrained minima hopping (global optimization)

Introduction to ASE databases

Introduction to ASE databases

Calculating Delta-values

Calculating Delta-values

Dimensionality analysis

Dimensionality analysis

Molecular dynamics

Molecular dynamics

Equation of state (EOS)

Equation of state (EOS)

Equilibrating a TIPnP Water Box

Equilibrating a TIPnP Water Box

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