ASE
  • About
  • Installation
  • Tutorials
    • Python
      • What is Python?
    • ASE
      • Introduction: Nitrogen on copper
      • Manipulating atoms
      • Atomization energy
      • Finding lattice constants
      • Equation of state
      • Using the ASE database
      • Diffusion of gold atom on Al(100) surface (constraint)
      • Self-diffusion on the Al(110) surface (NEB + Dimer method exercise)
      • Diffusion of gold atom on Al(100) surface (NEB)
      • Image Dependent Pair Potential for improved interpolation of NEB initial guess
      • Dissociation tutorial
      • Molecular dynamics
      • Equilibrating A TIPnP Water Box
      • Partly occupied Wannier Functions
      • Constrained minima hopping (global optimization)
      • Optimization with a Genetic Algorithm
      • GA Search for stable FCC alloys
      • Determination of convex hull with a genetic algorithm
      • Tools for defect calculations
      • ASE for QM/MM Simulations
    • NumPy
      • Numeric arrays in Python
    • Further reading
    • Videos
  • Modules
  • Command line tool
  • Tips and tricks
  • Gallery
  • Release notes
  • Contact
  • Development
  • Frequently Asked Questions
ASE
index | modules | gitlab | page source

Tutorials¶

Python¶

If you are not familiar with Python please read What is Python?.

  • What is Python?
    • Executing Python code
    • Types
    • Loops
    • Functions and classes
    • Importing modules

ASE¶

Most of the tutorials will use the EMT potential, but any other Calculator could be plugged in instead.

  • Introduction: Nitrogen on copper
  • Manipulating atoms
  • Atomization energy
  • Finding lattice constants
  • Equation of state
  • Using the ASE database
  • Diffusion of gold atom on Al(100) surface (constraint)
  • Self-diffusion on the Al(110) surface (NEB + Dimer method exercise)
  • Diffusion of gold atom on Al(100) surface (NEB)
  • Image Dependent Pair Potential for improved interpolation of NEB initial guess
  • Dissociation tutorial
  • Molecular dynamics
  • Equilibrating A TIPnP Water Box
  • Partly occupied Wannier Functions
  • Constrained minima hopping (global optimization)
  • Optimization with a Genetic Algorithm
  • GA Search for stable FCC alloys
  • Determination of convex hull with a genetic algorithm
  • Tools for defect calculations
  • ASE for QM/MM Simulations

NumPy¶

If your ASE scripts make extensive use of matrices you may want to familiarize yourself with Numeric arrays in Python.

  • Numeric arrays in Python

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: oi_en
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© Copyright 2018, ASE-developers Last updated on Tue, 11 Dec 2018 11:36:48.

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