matador
latest
  • Installation
  • Getting Started
  • Changelog
  • Tutorials and example notebooks
    • Real use-cases
    • Example Jupyter notebooks
      • Interactive
        • 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
      • Non-interactive
        • Creating a convex hull and extracting some data
        • Phonon calculation analysis
        • Plotting a projected bandstructure
        • Projected bandstructures/DOS as subplots with custom colours
    • Tutorials
      • Getting started with run3
      • Setting up your own database
  • Command-line usage
  • Python API
  • Contributing
matador
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  • Tutorials and example notebooks
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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”. CuP Binder

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.

Binder

  • 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

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
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