Visualization tool for molecular electronic structures.
Project description
OrbitalViz
Visualise Molecules and Molecular Orbitals (MOs) with Python.
Architecture
BasisGTO
Parses a shell-based GTO basis into a flat list of Cartesian AO functions and pre-computes (norm × contraction) coefficients so that evaluation on a grid is a single vectorised loop.
plot_molecular_orbital(Basis, mo_coeffs, mo_index, ...)
- Builds a regular 3-D grid around the molecule.
- Evaluates every AO on the grid, then contracts them with the MO coefficients to obtain ψ(r).
- Renders:
- Blue isosurface at ψ = +isovalue
- Gold isosurface at ψ = −isovalue
- Grey cylinder for every inferred bond
- CPK sphere for every atom (Scatter3d)
Installation
>> git clone git@github.com:AleksandraLeszczyk/OrbitalViz.git
>> cd OrbitalViz
>> pip install .
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