Tutorials and example notebooks

Real use-cases

• Harper et al, Research Data Accompanying “Computational Discovery of Novel Copper Phosphide Conversion Anode for Lithium-Ion Batteries”.

Example Jupyter notebooks

Interactive

These interactive examples can be run under Binder; some features that required system configuration (e.g. fonts when plotting) may not work correctly.

• Plotting styles in matador
• Plotting a voltage curve from a folder of res files
• Plotting PXRD patterns
• Analysing and plotting magnetic resonance data
• Interface with ASE & pymatgen
• Visualising crystal structures with fresnel and matplotlib

Non-interactive

These examples require external data, but can be used as example code.

• Creating a convex hull and extracting some data
• Phonon calculation analysis
• Plotting a projected bandstructure
• Projected bandstructures/DOS as subplots with custom colours

Tutorials

These tutorials will guide you through common use cases of the command-line tools bundled with matador.

• Getting started with run3
  • Example 1: High-throughput geometry optimisations with CASTEP
  • Example 2: Spectral calculations with CASTEP and run3
  • Example 3: Phonon calculations with CASTEP and run3
  • Example 4: Bulk moduli with CASTEP and run3
  • Example 5: Geometry optimisations with Quantum Espresso and run3
• Setting up your own database
  • Installing and configuring MongoDB
  • Importing structures
  • Caring for your database