Complete structural analysis workflow for atomistic glass structures using amorphouspy.
Tools covered:
| Tool | What it measures |
|---|---|
compute_rdf |
Partial g(r) + cumulative coordination number CN(r) |
compute_coordination |
Coordination number histogram per element |
compute_qn |
Q⁰–Q⁴ species distribution (bridging oxygens per former) |
compute_network_connectivity |
Weighted average network connectivity ⟨n⟩ |
compute_angles |
Bond angle distribution for any triplet |
compute_structure_factor |
Total and partial S(q) — neutron or X-ray |
compute_guttmann_rings |
Guttman primitive ring-size distribution |
compute_cavities |
Void volumes, surface areas, and shape statistics |
visualize_cavities |
Interactive 3-D cavity rendering |
analyze_structure |
Single-call workflow running all of the above |
plot_analysis_results_plotly |
Interactive dashboard of all results |
Example structure: data/SiONa_25.extxyz — 25 mol% Na₂O · 75 mol% SiO₂ sodium silicate glass, ~10 000 atoms.
amorphouspy