crystal_toolkit.components.structure module
- class crystal_toolkit.components.structure.StructureMoleculeComponent(struct_or_mol: None | Structure | StructureGraph | Molecule | MoleculeGraph = None, id: str = None, className: str = 'box', scene_additions: Scene | None = None, bonding_strategy: str = 'CrystalNN', bonding_strategy_kwargs: dict | None = None, color_scheme: str = 'VESTA', color_scale: str | None = None, radius_strategy: str = 'uniform', unit_cell_choice: str = 'input', draw_image_atoms: bool = True, bonded_sites_outside_unit_cell: bool = False, hide_incomplete_bonds: bool = True, show_compass: bool = True, scene_settings: dict | None = None, group_by_site_property: str | None = None, show_legend: bool = True, show_settings: bool = True, show_controls: bool = True, show_expand_button: bool = True, show_image_button: bool = True, show_export_button: bool = True, show_position_button: bool = True, **kwargs)[source]
Bases:
MPComponentA component to display pymatgen Structure, Molecule, StructureGraph and MoleculeGraph objects.
- available_bonding_strategies = {'BrunnerNN_real': <class 'pymatgen.analysis.local_env.BrunnerNN_real'>, 'BrunnerNN_reciprocal': <class 'pymatgen.analysis.local_env.BrunnerNN_reciprocal'>, 'BrunnerNN_relative': <class 'pymatgen.analysis.local_env.BrunnerNN_relative'>, 'CovalentBondNN': <class 'pymatgen.analysis.local_env.CovalentBondNN'>, 'Critic2NN': <class 'pymatgen.analysis.local_env.Critic2NN'>, 'CrystalNN': <class 'pymatgen.analysis.local_env.CrystalNN'>, 'CutOffDictNN': <class 'pymatgen.analysis.local_env.CutOffDictNN'>, 'EconNN': <class 'pymatgen.analysis.local_env.EconNN'>, 'JmolNN': <class 'pymatgen.analysis.local_env.JmolNN'>, 'MinimumDistanceNN': <class 'pymatgen.analysis.local_env.MinimumDistanceNN'>, 'MinimumOKeeffeNN': <class 'pymatgen.analysis.local_env.MinimumOKeeffeNN'>, 'MinimumVIRENN': <class 'pymatgen.analysis.local_env.MinimumVIRENN'>, 'OpenBabelNN': <class 'pymatgen.analysis.local_env.OpenBabelNN'>, 'VoronoiNN': <class 'pymatgen.analysis.local_env.VoronoiNN'>}
- default_scene_settings = {'extractAxis': True, 'renderer': 'webgl', 'secondaryObjectView': False}
- default_title = 'Crystal Toolkit'
- download_options = {'Structure': {'CIF': {'fmt': 'cif'}, 'CIF (Symmetrized)': {'fmt': 'cif', 'symprec': 0.1}, 'JSON': {'fmt': 'json'}, 'POSCAR': {'fmt': 'poscar'}, 'Prismatic': {'fmt': 'prismatic'}, 'VASP Input Set (MPRelaxSet)': {}}}
- generate_callbacks(app, cache)[source]
Generate all callbacks associated with the layouts in this app. Assume that “suppress_callback_exceptions” is True, since it is not always guaranteed that all layouts will be displayed to the end user at all times, but it’s important the callbacks are defined on the server.
- static get_scene_and_legend(graph: StructureGraph | MoleculeGraph | None, color_scheme='VESTA', color_scale=None, radius_strategy='uniform', draw_image_atoms=True, bonded_sites_outside_unit_cell=False, hide_incomplete_bonds=True, explicitly_calculate_polyhedra_hull=False, scene_additions=None, show_compass=True, group_by_site_property=None) tuple[Scene, dict[str, str]][source]