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

NEB with IDPP: Image Dependent Pair Potential for improved interpolation of NEB initial guess

NEB with IDPP: |subst|

Equation of state (EOS)

Equation of state (EOS)

Equilibrating a TIPnP Water Box

Equilibrating a TIPnP Water Box