Examples

Self-contained code snippets of common things that can be done with Workflow.

Contents:

• Index
  • Evaluate structures with a calculator
  • Generate structures
  • Remote execution
  • Get descriptors
  • Sampling structures
  • Fit a potential
  • Iterative training
  • Command line
  • Miscellaneous
• Generating Dimer Structures
• Random Structures via buildcell
• ORCA via Python script
• FHI-Aims Calculator
• Parallelize MACE calculator
  • Complete example
• Iterative GAP fitting
  • Table of contents
  • General workflow and setup
  • Getting started: Parallelization and Imports
  • Fitting the initial GAP
  • Preparing the iterative process
  • The Iterative Process
  • Keeping track of training and test errors
• GAP fit workflow with many wfl use-case examples
  • Imports
  • Reference calculator
  • Prepare isolated atoms
  • Generate initial structures
  • Run Molecular Dynamics simulation
• Filter structures
  • Calculate SOAP descriptor
  • Sub-select with CUR
  • Fit GAP
  • Evaluate structures with GAP
  • Evaluate error & plot correlation
• Normal Modes of molecules
  • Generate
  • Visualize
  • Sample
• SMILES to Atoms
  • Command line
  • Python script
• Molecular Dynamics
• Selection or Sampling of Structures
• Contributing Examples
  • Preparing the Example
  • Hiding Tests in the Online Documentation
  • Updating Related Files