Refined Examples

Per-material side-by-side comparisons of the static-only build path (Supercell.generate(...) → FIRE quench) against the build-time orientation-refinement path (Supercell.generate(refine_orientations=True, ...)), at a common 40 × 40 × 40 Å cell size. Each material walks three regimes; for Cu / Si / SiO₂ / SrTiO₃ the axis is disorder (amorphous → MRO → nanocrystalline), for Carbon the axis is sp²/sp³ mixing (graphite → mixed → diamond, all at NC grain size).

Per-material pages embed the static-vs-refined 2 × 3 panel and the six-curve g(r) overlay. Per-regime pages embed the orientation- refinement movie, the FIRE-quench movie (with material-appropriate polyhedra), the cost trace, and three g3 distributions captured at the build, post-refine, and post-FIRE states so the algorithmic effect of each stage is visible.

See Orientation refinement for the algorithm description.

• Copper
• Silicon
• Carbon
• Silicon dioxide
• Strontium titanate