Publish passive controls for comparison

Adds curated best-force passive v4 550-label MACE and NequIP checkpoints so the model repository matches the thesis control analysis.

Constraint: Keep only selected checkpoint artifacts rather than full training directories.
Rejected: Upload all passive run outputs | They are large local experiment products and not needed for reuse.
Confidence: high
Scope-risk: narrow
Directive: Treat passive bundles as controls, not active-learning methods.
Tested: python -m json.tool models/model_index.json; git lfs status verified checkpoint/model files use LFS.
Not-tested: NequIP package/compile export for passive checkpoint.
Co-authored-by: OmX <omx@oh-my-codex.dev>

README.md

@@ -13,6 +13,8 @@ three repeated experiment seeds for its architecture/strategy family.
 | 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
 
@@ -20,3 +22,7 @@ three repeated experiment seeds for its architecture/strategy family.
 - `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.

mace-passive/metadata.json

@@ -0,0 +1,36 @@
+{
+  "architecture": "MACE",
+  "bundle": "mace-passive",
+  "compiled_files": [],
+  "final_metrics": {
+    "architecture": "mace",
+    "checkpoint_path": "results/passive_v4_550/mace_passive_seed3/model/models/mace_single_3_stagetwo.model",
+    "energy_mae": 0.0020470927434289477,
+    "energy_rmse": 0.005432246699065695,
+    "forces_mae": 0.01019485702504427,
+    "forces_rmse": 0.01781615936891245,
+    "method": "passive_single_model",
+    "n_test": 1000,
+    "n_train": 550,
+    "n_valid": 500,
+    "seed": 3,
+    "train_eval_time_s": 1672.987652540207,
+    "train_indices_sha256": "c1f8e27ee67dcd050ed99f64d12c0dbd38abbc7c9de7fbbe82a06ff791ee2630"
+  },
+  "notes": "Passive same-budget control trained once on 550 frozen-v4 pool labels; included for thesis comparison, not as an active-learning method.",
+  "packaged_files": [],
+  "raw_files": [
+    {
+      "published_file": "mace_passive_seed3_stagetwo.model",
+      "source_file": "results/passive_v4_550/mace_passive_seed3/model/models/mace_single_3_stagetwo.model"
+    },
+    {
+      "published_file": "mace_passive_seed3_stagetwo_compiled.model",
+      "source_file": "results/passive_v4_550/mace_passive_seed3/model/models/mace_single_3_stagetwo_compiled.model"
+    }
+  ],
+  "selected_seed": 3,
+  "selection_rule": "best force MAE among passive v4 550-label seeds",
+  "source_commit": "parent commit that updates this submodule pointer",
+  "strategy": "passive"
+}

mace-passive/raw/mace_passive_seed3_stagetwo.model

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:271a610e709895fa101a420ba45a2f9c3ad47924d6f8e835438496e7a11120dc
+size 7621549

mace-passive/raw/mace_passive_seed3_stagetwo_compiled.model

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:1d95171ecc9836a25c8d987b80e74f0a89d9729cf884c4f0b80560b67b740720
+size 7729341

model_index.json

@@ -276,5 +276,73 @@
       "training_runs/final_fixed_member/nequip_qbc_seed3/iter09_committee/committee_2/best.ckpt"
     ],
     "strategy": "qbc"
+  },
+  {
+    "architecture": "MACE",
+    "bundle": "mace-passive",
+    "compiled_files": [],
+    "final_metrics": {
+      "architecture": "mace",
+      "checkpoint_path": "results/passive_v4_550/mace_passive_seed3/model/models/mace_single_3_stagetwo.model",
+      "energy_mae": 0.0020470927434289477,
+      "energy_rmse": 0.005432246699065695,
+      "forces_mae": 0.01019485702504427,
+      "forces_rmse": 0.01781615936891245,
+      "method": "passive_single_model",
+      "n_test": 1000,
+      "n_train": 550,
+      "n_valid": 500,
+      "seed": 3,
+      "train_eval_time_s": 1672.987652540207,
+      "train_indices_sha256": "c1f8e27ee67dcd050ed99f64d12c0dbd38abbc7c9de7fbbe82a06ff791ee2630"
+    },
+    "notes": "Passive same-budget control trained once on 550 frozen-v4 pool labels; included for thesis comparison, not as an active-learning method.",
+    "packaged_files": [],
+    "raw_files": [
+      {
+        "published_file": "mace_passive_seed3_stagetwo.model",
+        "source_file": "results/passive_v4_550/mace_passive_seed3/model/models/mace_single_3_stagetwo.model"
+      },
+      {
+        "published_file": "mace_passive_seed3_stagetwo_compiled.model",
+        "source_file": "results/passive_v4_550/mace_passive_seed3/model/models/mace_single_3_stagetwo_compiled.model"
+      }
+    ],
+    "selected_seed": 3,
+    "selection_rule": "best force MAE among passive v4 550-label seeds",
+    "source_commit": "parent commit that updates this submodule pointer",
+    "strategy": "passive"
+  },
+  {
+    "architecture": "NequIP",
+    "bundle": "nequip-passive",
+    "compiled_files": [],
+    "final_metrics": {
+      "architecture": "nequip",
+      "checkpoint_path": "results/passive_v4_550/nequip_passive_seed1/model/nequip_single_1/best.ckpt",
+      "energy_mae": 0.002547660901102063,
+      "energy_rmse": 0.0036036327222734,
+      "forces_mae": 0.010133287657614277,
+      "forces_rmse": 0.01667257471646305,
+      "method": "passive_single_model",
+      "n_test": 1000,
+      "n_train": 550,
+      "n_valid": 500,
+      "seed": 1,
+      "train_eval_time_s": 4190.369935274124,
+      "train_indices_sha256": "67180e2b372ad74d018fe2e8681ec456d894a48958e3b5c9007eb931cc24917b"
+    },
+    "notes": "Passive same-budget control trained once on 550 frozen-v4 pool labels; included for thesis comparison, not as an active-learning method.",
+    "packaged_files": [],
+    "raw_files": [
+      {
+        "published_file": "nequip_passive_seed1_best.ckpt",
+        "source_file": "results/passive_v4_550/nequip_passive_seed1/model/nequip_single_1/best.ckpt"
+      }
+    ],
+    "selected_seed": 1,
+    "selection_rule": "best force MAE among passive v4 550-label seeds",
+    "source_commit": "parent commit that updates this submodule pointer",
+    "strategy": "passive"
   }
 ]

nequip-passive/metadata.json

@@ -0,0 +1,32 @@
+{
+  "architecture": "NequIP",
+  "bundle": "nequip-passive",
+  "compiled_files": [],
+  "final_metrics": {
+    "architecture": "nequip",
+    "checkpoint_path": "results/passive_v4_550/nequip_passive_seed1/model/nequip_single_1/best.ckpt",
+    "energy_mae": 0.002547660901102063,
+    "energy_rmse": 0.0036036327222734,
+    "forces_mae": 0.010133287657614277,
+    "forces_rmse": 0.01667257471646305,
+    "method": "passive_single_model",
+    "n_test": 1000,
+    "n_train": 550,
+    "n_valid": 500,
+    "seed": 1,
+    "train_eval_time_s": 4190.369935274124,
+    "train_indices_sha256": "67180e2b372ad74d018fe2e8681ec456d894a48958e3b5c9007eb931cc24917b"
+  },
+  "notes": "Passive same-budget control trained once on 550 frozen-v4 pool labels; included for thesis comparison, not as an active-learning method.",
+  "packaged_files": [],
+  "raw_files": [
+    {
+      "published_file": "nequip_passive_seed1_best.ckpt",
+      "source_file": "results/passive_v4_550/nequip_passive_seed1/model/nequip_single_1/best.ckpt"
+    }
+  ],
+  "selected_seed": 1,
+  "selection_rule": "best force MAE among passive v4 550-label seeds",
+  "source_commit": "parent commit that updates this submodule pointer",
+  "strategy": "passive"
+}

nequip-passive/raw/nequip_passive_seed1_best.ckpt

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:675f267d1ab320288cf3d173baf6a80c301de6a44dcb2067bc54da4d9e574767
+size 80766027