Tutorials

• Full tutorial
  • 1) Import and preparation of data
    • 1.1) Loading data
    • 1.2) Cleaning data
  • 1.2) Optional: Converting the data
  • 2) Selection of relevant states and geometrical features
    • 2.1) Geometrical features
  • 3) Structural analysis
    • 3.1) General Principal Component Analysis (PCA)
  • 3) Manual insights into structural features
  • 4) Getting a general overview with the Datasheet
• General IO with Shnitsel tools
  • Reading input data
    • Advanced read() configuration
    • More techincal read() configuration options
  • Storing data on disk in Shnitsel/NetCDF format
  • TL;DR: Converting trajectories to Shnitsel-format
    • Merging multiple Shnitsel-format files into a single file
  • Reading the Shnitsel/NetCDF format
  • Reading and writing ASE/SPaiNN/SchNet format databases
• Selection (Part 1: Features)
  • StructureSelection: Picking geometric features
    • Creating a specific structure selection from a dataset
• Selection (Part 2: States)
  • StateSelection: Picking states and state combinations
    • Creating a specific structure selection from a dataset
  • Selecting further within a selection
• Basic datasheet test
• Walktrough: Cross-Compound Analysis
  • 1) Loading and Annotating Molecular Trajectory Data
  • 2) Computing Descriptors for common substructures
    • 2.1) Selecting a substructure
    • 2.2) Calculate descriptors
  • 3) Compare Compounds