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Examples

Practical examples demonstrating the a2c workflow.

1. Si64 - Silicon Crystallization

Complete a2c workflow for predicting silicon's crystal structure from an amorphous precursor.

Tutorial Docs Source Code

Demonstrates: Random structure generation, melt-quench MD, subcell extraction, optimization, and space group analysis.

2. Hull - Kob-Andersen Binary System Hull

Hull exploration with a2c workflow for the classic Kob-Andersen binary Lennard-Jones glass former (Ni80P20).

Tutorial Docs Source Code

Demonstrates: Binary systems, metal/LJ units, custom cross-interactions, composition analysis.

3. Cell Extraction - Sodium Crystallization Analysis

Extract and analyze crystallizable subcells from a pre-generated amorphous sodium structure using ML potential.

Tutorial Docs Source Code

Demonstrates: Loading existing structures, subcell extraction, ML potential, space group distribution analysis, visualization.

See Also