Amorphous carbon, A.3.1 Appendix MP-0 #319
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Summary
Adds the amorphous carbon melt–quench benchmark: NVT melt at 8000 K, fast quench to
300 K, geometry optimization, and sp3 fraction vs density comparison to DFT and
experimental references. Corresponds to test A.3.1 in MP-0 paper.
Linked issue
Resolves #296
Progress
Testing
Tested models: not run yet (analysis/app only).
New rendering options
We extended generate_weas_html in ml_peg/app/utils/weas.py to accept optional visualization controls: color_by, color_ramp, legend_items, show_controls, and show_bounds. These parameters inject the corresponding JavaScript into the WEAS viewer (e.g., editor.avr.color_by, editor.avr.color_ramp, GUI toggle, and cell bounds), and optionally render a lightweight HTML legend overlay. This lets benchmark apps pass per-structure coloring metadata and display an in‑viewer legend without modifying the underlying structure files.