24 configurations: six solutes × four temporally spaced snapshots, retaining three waters. The six identities are outside the original 14-solute response-training set. The source simulations were part of an earlier energy-model development campaign. These records establish absence from response-head fitting, not complete historical independence from every research decision.
Paper: Fig. S16a–d. Full paper map.
| Open | Contents |
|---|---|
| Geometries | ExtXYZ coordinates, solute identities, water counts and configuration registry. |
| QM references | Full per-configuration reference potentials, probe coordinates and dipoles. |
| Predictions | Frozen outputs, grouped by method, on the same probe coordinates. |
| Results | Recomputed per-configuration response errors. |
| Solute results | Configurations averaged within solute. |
| Summary | Equal-solute aggregate metrics. |
python scripts/reproduce/score_experiment.py --experiment liquidRun from the repository root. The script reads the raw reference and prediction arrays and writes a fresh result under build/recomputed/liquid/. Units and NPZ fields.