| # Curated FYP Active-Learning Checkpoints | |
| This supplementary `model/` folder stores a curated export of the strongest | |
| final-iteration checkpoints from the MACE and NequIP active-learning study on | |
| rMD17 ethanol. Each bundle is selected by the best final forces MAE across the | |
| three repeated experiment seeds for its architecture/strategy family. | |
| ## Included bundles | |
| | Bundle | Architecture | Strategy | Selected seed | Final forces MAE (meV/Å) | Final energy MAE (meV) | Files | | |
| | --- | --- | --- | ---: | ---: | ---: | ---: | | |
| | mace-random | MACE | RANDOM | 1 | 9.45 | 1.79 | 2 | | |
| | mace-qbc | MACE | QBC | 3 | 8.61 | 1.69 | 8 | | |
| | nequip-random | NequIP | RANDOM | 2 | 10.66 | 4.24 | 7 | | |
| | nequip-qbc | NequIP | QBC | 3 | 9.53 | 6.52 | 21 | | |
| | mace-passive | MACE | Passive control | 3 | 10.19 | 2.05 | 3 | | |
| | nequip-passive | NequIP | Passive control | 1 | 10.13 | 2.55 | 2 | | |
| ## Notes | |
| - `mace-qbc/` contains the full four-member committee for the selected QBC seed. | |
| - `nequip-qbc/` contains one raw/package/compiled triplet per selected committee member. | |
| - Per-bundle `metadata.json` files record the selected seed, final metrics, and | |
| original relative source paths from the thesis workspace. | |
| ## Passive controls | |
| The passive bundles are same-budget 550-label controls from the frozen v4 split. They are included to support the thesis comparison against active QBC/random methods; they are not active-learning acquisition runs. | |