Structural Analysis of Oxide Glasses (amorphouspy)

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

Installation

```bash

Install amorphouspy (from the amorphouspy repo)

cd /path/to/amorphouspy

pixi install

Or with pip

pip install amorphouspy

```

Run the workflow

```bash

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.