Silica Glass via Melt-Quench (amorphouspy)

Demonstrates a minimal melt-quench workflow for producing a silica glass structure using amorphouspy + LAMMPS.

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 | Build a random 300-atom SiO₂ starting structure |

| 2 | Generate the SHIK interatomic potential |

| 3 | Run the 6-stage melt-quench protocol via LAMMPS |

| 4 | Plot temperature and volume traces per stage |

| 5 | Compute and report glass density |

| 6 | Compute partial RDFs (Si-O, O-O, Si-Si) |

| 7 | Check Si coordination number distribution |

| 8 | Save the final glass structure as .extxyz |

Production settings

The notebook uses fast rates (1e15 K/s) and short equilibration (10000 steps) for demonstration. For production:

```python

result = am.melt_quench_simulation(

structure=atoms,

potential=potential,

temperature_high=5000.0,

temperature_low=300.0,

timestep=1.0,

cooling_rate=1e12,   # 1 K/ps — physically more realistic

# remove equilibration_steps to use protocol defaults

seed=42,

)

```

Potential choice

SHIK is used here because it was developed specifically for SiO₂ and aluminosilicate systems.

See the documentation for more detail.