Structural Analysis of Oxide Glasses (amorphouspy)

Demonstrates a complete structural analysis workflow for atomistic oxide glass structures using amorphouspy.

Installation

# Install amorphouspy (from the amorphouspy repo)
cd /path/to/amorphouspy
pixi install

# Or with pip
pip install amorphouspy

Run the workflow

jupyter lab
# open example.ipynb and run all cells

What the notebook does

Step	Description
1	Load a glass structure from .extxyz
2	Compute partial radial distribution functions g(r)
3	Compute coordination number distributions
4	Compute Q0–Q4 species distribution and network connectivity
5	Compute bond angle distributions (O-Si-O, Si-O-Si)
6	Compute total and partial structure factor S(q) — neutron or X-ray
7	Compute Guttman primitive ring-size distribution
8	Compute cavity volumes, surface areas, and shape statistics
9	Visualise cavities in 3D (Plotly)
10	Run full analysis with analyze_structure
11	Interactive dashboard with plot_analysis_results_plotly

Example structure: data/SiONa_25.extxyz — 25 mol% Na₂O · 75 mol% SiO₂ sodium silicate glass, ~10 000 atoms.

Requirements

amorphouspy

See the documentation for more detail.