Tutorials

Whilst RAFFLE is a random sturcture search package designed primarlily for interfaces, the tutorials will use bulk systems to demonstrate its functionality.

Note

If you are looking for bulk random structure search, we recommend using packages such as AIRSS, which are specifically designed for this purpose. They take advantage of symmetries prevalent in bulk structures to reduce the search space and improve efficiency. RAFFLE does not account for these symmetries, due to their usual absence in interfaces.

Setup and parameters:

• Building a database
  • Requirements
  • Materials Project API key
• Setting parameters
  • Initialisation
  • Convergence criteria
  • Placement methods
  • Energy references
  • Gaussian parameters and cutoffs
  • Grid settings
• Setting host structure
  • Defining the host structure
  • Preparing the host structure
  • Defining the bounding box
• Generating structures
  • Input arguments
  • Example
  • Retrieving generated structures
• Quick guide
  • Single iteration
  • Iterative structure search

Static structure prediction:

• Diamond tutorial
• Graphite tutorial

Iterative structure learning:

• Aluminium tutorial
• Si|Ge interface tutorial
• Graphene grain boundary tutorial
• AGOX tutorial
  • Requirements
  • RAFFLE generator specific arguments

Visualisation:

• Visualisation
  • Visualising the learned RAFFLE descriptor
  • Visualising a RAFFLE fingerprint
  • Visualising RAFFLE probability density