pymatgen.vis package

The vis package implements various visualization tools. For example, a VTK Structure viewer.

Submodules

pymatgen.vis.plotters module

This module defines generic plotters.

class SpectrumPlotter(xshift=0.0, yshift=0.0, stack=False, color_cycle=('qualitative', 'Set1_9'))[source]

Bases: object

Plot Spectrum objects and subclasses.

Note that the interface is extremely flexible given that there are many different ways in which people want to view spectra. The typical usage is:

# Initializes plotter with some optional args. Defaults are usually # fine, plotter = SpectrumPlotter()

# Adds a DOS (A kind of spectra) with a label. plotter.add_spectrum(“Total DOS”, dos)

# Alternatively, you can add a dict of DOSs. This is the typical # form returned by CompleteDos.get_spd/element/others_dos(). plotter.add_spectra({“dos1”: dos1, “dos2”: dos2})

Parameters:

xshift (float) – A shift that is applied to the x values. This is commonly used to shift to an arbitrary zero. e.g. zeroing at the Fermi energy in DOS, or at the absorption edge in XAS spectra. The same xshift is applied to all spectra.
yshift (float) – A shift that is applied to the y values. This is commonly used to displace spectra for easier visualization. Successive spectra are applied successive shifts.
stack (bool) – Whether to stack plots rather than simply plot them. For example, DOS plot can usually be stacked to look at the contribution of each orbital.
color_cycle (str) – Default color cycle to use. Note that this can be overridden.

add_spectra(spectra_dict, key_sort_func=None)[source]

Add a dictionary of Spectrum, with an optional sorting function for the keys.

Parameters:

spectra_dict – dict of {label: Spectrum}
key_sort_func – function used to sort the dos_dict keys.

add_spectrum(label, spectrum, color=None)[source]

Adds a Spectrum for plotting.

Parameters:

label (str) – Label for the Spectrum. Must be unique.
spectrum – Spectrum object
color (str) – This is passed on to matplotlib. e.g. “k–” indicates a dashed black line. If None, a color will be chosen based on the default color cycle.

get_plot(xlim=None, ylim=None)[source]

Get a matplotlib plot showing the DOS.

Parameters:

xlim – Specifies the x-axis limits. Set to None for automatic determination.
ylim – Specifies the y-axis limits.

save_plot(filename: str, **kwargs)[source]

Save matplotlib plot to a file.

Parameters:

filename (str) – Filename to write to. Must include extension to specify image format.
kwargs – passed to get_plot.

show(**kwargs)[source]: Show the plot using matplotlib.

pymatgen.vis.structure_chemview module

Visualization for structures using chemview.

quick_view(structure, bonds=True, conventional=False, transform=None, show_box=True, bond_tol=0.2, stick_radius=0.1)[source]

A function to visualize pymatgen Structure objects in jupyter notebook using chemview package.

Parameters:

structure – pymatgen Structure
bonds – (bool) visualize bonds. Bonds are found by comparing distances to added covalent radii of pairs. Defaults to True.
conventional – (bool) use conventional cell. Defaults to False.
transform – (list) can be used to make supercells with pymatgen.Structure.make_supercell method
show_box – (bool) unit cell is shown. Defaults to True.
bond_tol – (float) used if bonds=True. Sets the extra distance tolerance when finding bonds.
stick_radius – (float) radius of bonds.

Returns:

A chemview.MolecularViewer object

pymatgen.vis.structure_vtk module

This module contains classes to wrap Python VTK to make nice molecular plots.

class MultiStructuresInteractorStyle(parent)[source]

Bases: StructureInteractorStyle

Interactor for MultiStructureVis.

Initialize MultiStructuresInteractorStyle.

keyPressEvent(obj, event)[source]: Key press event.

class MultiStructuresVis(element_color_mapping=None, show_unit_cell=True, show_bonds=False, show_polyhedron=False, poly_radii_tol_factor=0.5, excluded_bonding_elements=None, animated_movie_options={'looping_type': 'restart', 'number_of_loops': 1, 'time_between_frames': 0.1, 'time_between_loops': 1.0})[source]

Bases: StructureVis

Visualization for multiple structures.

Parameters:

element_color_mapping – Optional color mapping for the elements, as a dict of {symbol: rgb tuple}. For example, {“Fe”: (255, 123,0), ….} If None is specified, a default based on Jmol’s color scheme is used.
show_unit_cell – Set to False to not show the unit cell boundaries. Defaults to True.
show_bonds – Set to True to show bonds. Defaults to True.
show_polyhedron – Set to True to show polyhedrons. Defaults to False.
poly_radii_tol_factor – The polyhedron and bonding code uses the ionic radii of the elements or species to determine if two atoms are bonded. This specifies a tolerance scaling factor such that atoms which are (1 + poly_radii_tol_factor) * sum of ionic radii apart are still considered as bonded.
excluded_bonding_elements – List of atom types to exclude from bonding determination. Defaults to an empty list. Useful when trying to visualize a certain atom type in the framework (e.g., Li in a Li-ion battery cathode material).
animated_movie_options (dict) – Options for animated movie.

DEFAULT_ANIMATED_MOVIE_OPTIONS: ClassVar[dict[str, str | float]] = {'looping_type': 'restart', 'number_of_loops': 1, 'time_between_frames': 0.1, 'time_between_loops': 1.0}[source]

apply_tags()[source]: Apply tags.

display_help()[source]: Display the help for various keyboard shortcuts.

display_info(info)[source]

Parameters:: info (str) – Information.

display_warning(warning)[source]

Parameters:: warning (str) – Warning.

erase_info()[source]: Erase all info.

erase_warning()[source]: Remove warnings.

set_animated_movie_options(animated_movie_options=None)[source]

Parameters:: animated_movie_options (dict) – Options for animated movie.

set_structure(structure: Structure, reset_camera=True, to_unit_cell=False)[source]

Add a structure to the visualizer.

Parameters:

structure – structure to visualize
reset_camera – Set to True to reset the camera to a default determined based on the structure.
to_unit_cell – Whether or not to fall back sites into the unit cell.

set_structures(structures: Sequence[Structure], tags=None)[source]

Add list of structures to the visualizer.

Parameters:

structures (list[Structures]) – structures to be visualized.
tags (list[dict]) – List of tags to be applied to the structures.

class StructureInteractorStyle(parent)[source]

Bases: object

A custom interactor style for visualizing structures.

Initialize StructureInteractorStyle.

keyPressEvent(obj, _event)[source]: Key press event.

leftButtonPressEvent(obj, event)[source]: Left mouse button press event.

leftButtonReleaseEvent(obj, event)[source]: Left mouse button release event.

mouseMoveEvent(obj, event)[source]: Mouse move event.

class StructureVis(element_color_mapping=None, show_unit_cell=True, show_bonds=False, show_polyhedron=True, poly_radii_tol_factor=0.5, excluded_bonding_elements=None)[source]

Bases: object

Structure visualization using VTK.

Constructs a Structure Visualization.

Parameters:

element_color_mapping – Optional color mapping for the elements, as a dict of {symbol: rgb tuple}. For example, {“Fe”: (255, 123,0), ….} If None is specified, a default based on Jmol’s color scheme is used.
show_unit_cell – Set to False to not show the unit cell boundaries. Defaults to True.
show_bonds – Set to True to show bonds. Defaults to True.
show_polyhedron – Set to True to show polyhedrons. Defaults to False.
poly_radii_tol_factor – The polyhedron and bonding code uses the ionic radii of the elements or species to determine if two atoms are bonded. This specifies a tolerance scaling factor such that atoms which are (1 + poly_radii_tol_factor) * sum of ionic radii apart are still considered as bonded.
excluded_bonding_elements – List of atom types to exclude from bonding determination. Defaults to an empty list. Useful when trying to visualize a certain atom type in the framework (e.g., Li in a Li-ion battery cathode material).

Useful keyboard shortcuts implemented.: h : Show help A/a : Increase/decrease cell by one unit vector in a-direction B/b : Increase/decrease cell by one unit vector in b-direction C/c : Increase/decrease cell by one unit vector in c-direction # : Toggle showing of polyhedrons - : Toggle showing of bonds [ : Decrease poly_radii_tol_factor by 0.05 ] : Increase poly_radii_tol_factor by 0.05 r : Reset camera direction o : Orthogonalize structure Up/Down : Rotate view along Up direction by 90 clock/anticlockwise Left/right : Rotate view along camera direction by 90 clock/anticlockwise

add_bonds(neighbors, center, color=None, opacity=None, radius=0.1)[source]

Adds bonds for a site.

Parameters:

neighbors – Neighbors of the site.
center – The site in the center for all bonds.
color – Color of the tubes representing the bonds
opacity – Opacity of the tubes representing the bonds
radius – Radius of tube s representing the bonds

add_edges(edges: Sequence[Sequence[Sequence[float]]], type: str = 'line', linewidth: float = 2, color: tuple[float, float, float] = (0.0, 0.0, 0.0)) → None[source]

Parameters:

edges (Sequence) – List of edges. Each edge is a list of two points.
type (str) – Type of the edge. Defaults to “line”. Unused.
linewidth (float) – Width of the line.
color (tuple[float, float, float]) – RGB color.

add_faces(faces, color, opacity=0.35)[source]

Adding face of polygon.

Parameters:

faces (list) – Coordinates of the faces.
color (tuple) – RGB color.
opacity (float) – Opacity

add_line(start, end, color=(0.5, 0.5, 0.5), width=1)[source]

Adds a line.

Parameters:

start – Starting coordinates for line.
end – Ending coordinates for line.
color – Color for text as RGB. Defaults to grey.
width – Width of line. Defaults to 1.

add_partial_sphere(coords, radius, color, start=0, end=360, opacity=1.0)[source]

Adding a partial sphere (to display partial occupancies.

Parameters:

coords (nd.array) – Coordinates
radius (float) – Radius of sphere
color (tuple) – RGB color of sphere
start (float) – Starting angle.
end (float) – Ending angle.
opacity (float) – Opacity.

add_picker()[source]: Create a cell picker.

add_picker_fixed()[source]: Create a cell picker.

add_polyhedron(neighbors, center, color, opacity=1.0, draw_edges=False, edges_color=(0.0, 0.0, 0.0), edges_linewidth=2)[source]

Adds a polyhedron.

Parameters:

neighbors – Neighbors of the polyhedron (the vertices).
center – The atom in the center of the polyhedron.
color – Color for text as RGB.
opacity – Opacity of the polyhedron
draw_edges – If set to True, the a line will be drawn at each edge
edges_color – Color of the line for the edges
edges_linewidth – Width of the line drawn for the edges

add_site(site)[source]

Add a site to the render window. The site is displayed as a sphere, the color of which is determined based on the element. Partially occupied sites are displayed as a single element color, though the site info still shows the partial occupancy.

Parameters:: site – Site to add.

add_text(coords, text, color=(0, 0, 0))[source]

Add text at a coordinate.

Parameters:

coords – Coordinates to add text at.
text – Text to place.
color – Color for text as RGB. Defaults to black.

add_triangle(neighbors, color, center=None, opacity=0.4, draw_edges=False, edges_color=(0.0, 0.0, 0.0), edges_linewidth=2)[source]

Adds a triangular surface between three atoms.

Parameters:

neighbors – Atoms between which a triangle will be drawn.
color – Color for triangle as RGB.
center – The “central atom” of the triangle
opacity – opacity of the triangle
draw_edges – If set to True, the a line will be drawn at each edge
edges_color – Color of the line for the edges
edges_linewidth – Width of the line drawn for the edges

display_help()[source]: Display the help for various keyboard shortcuts.

orthogonalize_structure()[source]: Orthogonalize the structure.

redraw(reset_camera=False)[source]

Redraw the render window.

Parameters:: reset_camera – Set to True to reset the camera to a pre-determined default for each structure. Defaults to False.

rotate_view(axis_ind=0, angle=0)[source]

Rotate the camera view.

Parameters:

axis_ind – Index of axis to rotate. Defaults to 0, i.e., a-axis.
angle – Angle to rotate by. Defaults to 0.

set_structure(structure: Structure, reset_camera=True, to_unit_cell=True)[source]

Add a structure to the visualizer.

Parameters:

structure – structure to visualize
reset_camera – Set to True to reset the camera to a default determined based on the structure.
to_unit_cell – Whether or not to fall back sites into the unit cell.

show()[source]: Display the visualizer.

write_image(filename='image.png', magnification=1, image_format='png')[source]

Save render window to an image.

Parameters:

filename – file to save to. Defaults to image.png.
magnification – Use it to render high res images.
image_format – choose between jpeg, png. Defaults to ‘png’.

zoom(factor)[source]: Zoom the camera view by a factor.

make_movie(structures, output_filename='movie.mp4', zoom=1.0, fps=20, bitrate='10000k', quality=1, **kwargs)[source]

Generate a movie from a sequence of structures using vtk and ffmpeg.

Parameters:

structures ([Structure]) – sequence of structures
output_filename (str) – filename for structure output. defaults to movie.mp4
zoom (float) – A zoom to be applied to the visualizer. Defaults to 1.0.
fps (int) – Frames per second for the movie. Defaults to 20.
bitrate (str) – Video bitrate. Defaults to “10000k” (fairly high quality).
quality (int) – A quality scale. Defaults to 1.
kwargs – Any kwargs supported by StructureVis to modify the images generated.