Anisotropy ellipsoids/disks#

Goal

  • Visualize anisotropy from eigenvalues/eigenvectors or tensors.

  • Clamp eccentricity and color by anisotropy or custom map.

Code sketch

import molsysviewer as mv

v = mv.MolSysView()
v.show()
v.shapes.add_anisotropy_ellipsoids(
    centers=[(0,0,0), (3,0,0)],
    eigenvalues=[[3,2,1],[2,1.5,0.8]],
    eigenvectors=[
        [[1,0,0],[0,1,0],[0,0,1]],
        [[0,1,0],[0,0,1],[1,0,0]],
    ],
    scale=1.0,
    max_eccentricity=5.0,
    color_mode="anisotropy",
    tag="ellipsoid-demo",
)
v.write_html("_static/views/anisotropy_ellipsoids.html")

What to tweak

  • Provide either eigenvalues + eigenvectors, or tensors, or principal_directions (disks).

  • scale: global scaling of axes.

  • max_eccentricity: clamp to avoid extreme shapes.

  • color_mode: "anisotropy" (default) or a custom color map via color_map/colors.

  • values: optional per-center scalar to drive coloring.

  • alpha: transparency for the glyphs.

Embed the exported view

from molsysviewer.thirds.jupyter import load_html_in_notebook
load_html_in_notebook("_static/views/anisotropy_ellipsoids.html")