# LLZO Bake-off Report (20260228_115713)

- dataset: `/home/dl/work/servergear-gpu-runbook/tools/sg-llzo-qe-dataset/out/dataset/llzo_tier1.extxyz`
- foundation_model: `/home/dl/.local/sg/allegro/models/Allegro-OAM-L-0.1.nequip.zip`
- custom_model: `/home/dl/work/servergear-gpu-runbook/tools/sg-llzo-allegro-train/out/models/20260228_113749/deployed/model.nequip.pth`
- logs: `/home/dl/work/servergear-gpu-runbook/tools/sg-llzo-bakeoff/out/logs/20260228_115713`

## Metrics

```csv
variant,metric,value,unit,notes
dataset,n_configs,200,count,from extxyz
dataset,energy_mae_proxy,0.07224606756302364,Ry,MAE vs dataset mean
foundation,model_ready,1,flag,/home/dl/.local/sg/allegro/models/Allegro-OAM-L-0.1.nequip.zip
custom,model_ready,1,flag,/home/dl/work/servergear-gpu-runbook/tools/sg-llzo-allegro-train/out/models/20260228_113749/deployed/model.nequip.pth
foundation,strict_eval_frames,20,count,test extxyz
foundation,energy_mae_mev_atom,600543.1310884466,meV/atom,strict test split
foundation,force_rmse_ev_a,0.4423391158808407,eV/A,strict test split
custom,strict_eval_compile_fallback,1,flag,compile_ase_failed_using_direct_model
custom,strict_eval_frames,20,count,test extxyz
custom,energy_mae_mev_atom,9.783399474804355,meV/atom,strict test split
custom,force_rmse_ev_a,0.015659338701591263,eV/A,strict test split
foundation,short_md_pass,0,flag,see /home/dl/work/servergear-gpu-runbook/tools/sg-llzo-bakeoff/out/logs/20260228_115713/md_foundation.log
custom,short_md_pass,0,flag,see /home/dl/work/servergear-gpu-runbook/tools/sg-llzo-bakeoff/out/logs/20260228_115713/md_custom.log
```

## Plot

![bakeoff](bakeoff_bar.png)

## Notes
- 厳密評価は固定 test split（`llzo_tier1_test.extxyz`）上で計測。
- Energy MAE は meV/atom、Force RMSE は eV/Å で出力。
- test extxyz に energy が無い場合は `energy_ry` を eV 換算して評価。両方無ければ N/A を出力。
- nequip-evaluate 非搭載環境では nequip Python API (ASE Calculator) で同等計測。
