Python moduleΒΆ
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
- Chemiscope in sphinx
- Use with sphinx-gallery