Python module

The chemiscope package provides utilities to prepare JSON input files, and to visualize them in a jupyter environment. The package also provides a small set of utility functions to convert ase structure data, and a command-line command to convert structure files to a JSON input.

• Installation
• Command line interface
• chemiscope functions reference
  • write_input()
  • create_input()
  • quick_settings()
  • extract_properties()
  • composition_properties()
  • all_atomic_environments()
  • librascal_atomic_environments()
  • ellipsoid_from_tensor()
  • arrow_from_vector()
  • ase_vectors_to_arrows()
  • ase_tensors_to_ellipsoids()
  • explore()
  • metatensor_featurizer()
  • convert_stk_bonds_as_shapes()
• Jupyter notebooks
  • Creating a chemiscope widget
• Chemiscope in sphinx
  • Configuration
  • Chemiscope directive
  • Viewing a documentation locally
• Use with sphinx-gallery
  • Using widgets in the examples
  • Setting up sphinx-gallery