Advanced topics

This section demonstrates the use of icet via a set of examples that showcase different features and modes of usage.

Contents

• Structure enumeration
  • Import modules
  • Generate binary Au/Pd structures
  • Generate binary Au/Pd structures in the dilute limit
  • Generate PdH structures with vacancies
  • Generate surface slabs with adsorbates
  • Source code
• Cluster counts
  • Import modules
  • Generate a prototype Ti supercell
  • Create a primitive orbit list
  • Count the clusters
  • Print the cluster counts
  • Source code
• Cluster space information
  • Import modules
  • Generate prototype Re structure
  • Create the cluster space
  • Information regarding singlets
  • Source code
• Cluster vectors
  • Import modules
  • Generate prototype Si structure
  • Initiate the cluster space
  • Cluster vectors for Si supercells
  • Cluster vectors for Si/Ge supercells
  • Source code
• Mapping structures
  • Import modules
  • Prepare dummy structures
  • Map the relaxed structure onto an ideal structure
  • Structures with vacancies
  • Source code
• Neighbor list
  • Import modules
  • Generate prototype Al supercell
  • Obtain neighbor list
  • Print all neighbors
  • Source code
• Permutation map
  • Import modules
  • Generate prototype Al unit cell
  • Obtain a permutation map
  • Extract permuted positions
  • Print the positions
  • Source code
• Cluster vector correlations
  • Import modules
  • Function: Generate random structure
  • Function: Generate CV set
  • Function: Get column correlation
  • Function: Check correlation
  • Setup
  • Test the correlation
  • Source code