Prepare model metadata for public release

Constraint: Published supplemental metadata should not expose internal run-version labels.
Rejected: Rewriting model binaries or changing metrics | publication cleanup only needs metadata provenance wording.
Confidence: high
Scope-risk: narrow
Directive: Preserve model artefacts and numerical metadata; only neutralize provenance labels unless rerunning packaging.
Tested: python JSON parse over models/**/*.json; internal-version scan over models.
Not-tested: Model loading from binary artefacts.

mace-qbc/metadata.json

@@ -82,10 +82,10 @@
   "selected_seed": 3,
   "source_commit": "9ecd37d3e1d75aa3873ea80f7202e3e54fff15e2",
   "source_files": [
-    "results/al_v4/v4_primary_fixed_member/mace_qbc_seed3/iter09_committee/member_0/models/mace_qbc_0_stagetwo.model",
-    "results/al_v4/v4_primary_fixed_member/mace_qbc_seed3/iter09_committee/member_1/models/mace_qbc_1_stagetwo.model",
-    "results/al_v4/v4_primary_fixed_member/mace_qbc_seed3/iter09_committee/member_2/models/mace_qbc_2_stagetwo.model",
-    "results/al_v4/v4_primary_fixed_member/mace_qbc_seed3/iter09_committee/member_3/models/mace_qbc_3_stagetwo.model"
+    "training_runs/final_fixed_member/mace_qbc_seed3/iter09_committee/member_0/models/mace_qbc_0_stagetwo.model",
+    "training_runs/final_fixed_member/mace_qbc_seed3/iter09_committee/member_1/models/mace_qbc_1_stagetwo.model",
+    "training_runs/final_fixed_member/mace_qbc_seed3/iter09_committee/member_2/models/mace_qbc_2_stagetwo.model",
+    "training_runs/final_fixed_member/mace_qbc_seed3/iter09_committee/member_3/models/mace_qbc_3_stagetwo.model"
   ],
   "strategy": "qbc"
 }

mace-random/metadata.json

@@ -46,7 +46,7 @@
   "selected_seed": 1,
   "source_commit": "9ecd37d3e1d75aa3873ea80f7202e3e54fff15e2",
   "source_files": [
-    "results/al_v4/v4_primary_fixed_member/mace_random_seed1/iter09_model/models/mace_single_0_stagetwo.model"
+    "training_runs/final_fixed_member/mace_random_seed1/iter09_model/models/mace_single_0_stagetwo.model"
   ],
   "strategy": "random"
 }

model_index.json

@@ -4,7 +4,7 @@
     "bundle": "mace-random",
     "compiled_files": [
       {
-        "command": "pixi run python -m mace.cli.create_lammps_model results/al_v4/v4_primary_fixed_member/mace_random_seed1/iter09_model/models/mace_single_0_stagetwo.model --format libtorch",
+        "command": "pixi run python -m mace.cli.create_lammps_model training_runs/final_fixed_member/mace_random_seed1/iter09_model/models/mace_single_0_stagetwo.model --format libtorch",
         "format": "libtorch",
         "head": "Default",
         "published_file": "mace_single_0_stagetwo.model-lammps.pt",
@@ -38,13 +38,13 @@
     "raw_files": [
       {
         "published_file": "mace_single_0_stagetwo.model",
-        "source_file": "results/al_v4/v4_primary_fixed_member/mace_random_seed1/iter09_model/models/mace_single_0_stagetwo.model"
+        "source_file": "training_runs/final_fixed_member/mace_random_seed1/iter09_model/models/mace_single_0_stagetwo.model"
       }
     ],
     "selected_seed": 1,
     "source_commit": "9ecd37d3e1d75aa3873ea80f7202e3e54fff15e2",
     "source_files": [
-      "results/al_v4/v4_primary_fixed_member/mace_random_seed1/iter09_model/models/mace_single_0_stagetwo.model"
+      "training_runs/final_fixed_member/mace_random_seed1/iter09_model/models/mace_single_0_stagetwo.model"
     ],
     "strategy": "random"
   },
@@ -53,28 +53,28 @@
     "bundle": "mace-qbc",
     "compiled_files": [
       {
-        "command": "pixi run python -m mace.cli.create_lammps_model results/al_v4/v4_primary_fixed_member/mace_qbc_seed3/iter09_committee/member_0/models/mace_qbc_0_stagetwo.model --format libtorch",
+        "command": "pixi run python -m mace.cli.create_lammps_model training_runs/final_fixed_member/mace_qbc_seed3/iter09_committee/member_0/models/mace_qbc_0_stagetwo.model --format libtorch",
         "format": "libtorch",
         "head": "Default",
         "published_file": "mace_qbc_0_stagetwo.model-lammps.pt",
         "raw_file": "mace_qbc_0_stagetwo.model"
       },
       {
-        "command": "pixi run python -m mace.cli.create_lammps_model results/al_v4/v4_primary_fixed_member/mace_qbc_seed3/iter09_committee/member_1/models/mace_qbc_1_stagetwo.model --format libtorch",
+        "command": "pixi run python -m mace.cli.create_lammps_model training_runs/final_fixed_member/mace_qbc_seed3/iter09_committee/member_1/models/mace_qbc_1_stagetwo.model --format libtorch",
         "format": "libtorch",
         "head": "Default",
         "published_file": "mace_qbc_1_stagetwo.model-lammps.pt",
         "raw_file": "mace_qbc_1_stagetwo.model"
       },
       {
-        "command": "pixi run python -m mace.cli.create_lammps_model results/al_v4/v4_primary_fixed_member/mace_qbc_seed3/iter09_committee/member_2/models/mace_qbc_2_stagetwo.model --format libtorch",
+        "command": "pixi run python -m mace.cli.create_lammps_model training_runs/final_fixed_member/mace_qbc_seed3/iter09_committee/member_2/models/mace_qbc_2_stagetwo.model --format libtorch",
         "format": "libtorch",
         "head": "Default",
         "published_file": "mace_qbc_2_stagetwo.model-lammps.pt",
         "raw_file": "mace_qbc_2_stagetwo.model"
       },
       {
-        "command": "pixi run python -m mace.cli.create_lammps_model results/al_v4/v4_primary_fixed_member/mace_qbc_seed3/iter09_committee/member_3/models/mace_qbc_3_stagetwo.model --format libtorch",
+        "command": "pixi run python -m mace.cli.create_lammps_model training_runs/final_fixed_member/mace_qbc_seed3/iter09_committee/member_3/models/mace_qbc_3_stagetwo.model --format libtorch",
         "format": "libtorch",
         "head": "Default",
         "published_file": "mace_qbc_3_stagetwo.model-lammps.pt",
@@ -108,28 +108,28 @@
     "raw_files": [
       {
         "published_file": "mace_qbc_0_stagetwo.model",
-        "source_file": "results/al_v4/v4_primary_fixed_member/mace_qbc_seed3/iter09_committee/member_0/models/mace_qbc_0_stagetwo.model"
+        "source_file": "training_runs/final_fixed_member/mace_qbc_seed3/iter09_committee/member_0/models/mace_qbc_0_stagetwo.model"
       },
       {
         "published_file": "mace_qbc_1_stagetwo.model",
-        "source_file": "results/al_v4/v4_primary_fixed_member/mace_qbc_seed3/iter09_committee/member_1/models/mace_qbc_1_stagetwo.model"
+        "source_file": "training_runs/final_fixed_member/mace_qbc_seed3/iter09_committee/member_1/models/mace_qbc_1_stagetwo.model"
       },
       {
         "published_file": "mace_qbc_2_stagetwo.model",
-        "source_file": "results/al_v4/v4_primary_fixed_member/mace_qbc_seed3/iter09_committee/member_2/models/mace_qbc_2_stagetwo.model"
+        "source_file": "training_runs/final_fixed_member/mace_qbc_seed3/iter09_committee/member_2/models/mace_qbc_2_stagetwo.model"
       },
       {
         "published_file": "mace_qbc_3_stagetwo.model",
-        "source_file": "results/al_v4/v4_primary_fixed_member/mace_qbc_seed3/iter09_committee/member_3/models/mace_qbc_3_stagetwo.model"
+        "source_file": "training_runs/final_fixed_member/mace_qbc_seed3/iter09_committee/member_3/models/mace_qbc_3_stagetwo.model"
       }
     ],
     "selected_seed": 3,
     "source_commit": "9ecd37d3e1d75aa3873ea80f7202e3e54fff15e2",
     "source_files": [
-      "results/al_v4/v4_primary_fixed_member/mace_qbc_seed3/iter09_committee/member_0/models/mace_qbc_0_stagetwo.model",
-      "results/al_v4/v4_primary_fixed_member/mace_qbc_seed3/iter09_committee/member_1/models/mace_qbc_1_stagetwo.model",
-      "results/al_v4/v4_primary_fixed_member/mace_qbc_seed3/iter09_committee/member_2/models/mace_qbc_2_stagetwo.model",
-      "results/al_v4/v4_primary_fixed_member/mace_qbc_seed3/iter09_committee/member_3/models/mace_qbc_3_stagetwo.model"
+      "training_runs/final_fixed_member/mace_qbc_seed3/iter09_committee/member_0/models/mace_qbc_0_stagetwo.model",
+      "training_runs/final_fixed_member/mace_qbc_seed3/iter09_committee/member_1/models/mace_qbc_1_stagetwo.model",
+      "training_runs/final_fixed_member/mace_qbc_seed3/iter09_committee/member_2/models/mace_qbc_2_stagetwo.model",
+      "training_runs/final_fixed_member/mace_qbc_seed3/iter09_committee/member_3/models/mace_qbc_3_stagetwo.model"
     ],
     "strategy": "qbc"
   },
@@ -178,13 +178,13 @@
     "raw_files": [
       {
         "published_file": "nequip_single_0-best.ckpt",
-        "source_file": "results/al_v4/v4_primary_fixed_member/nequip_random_seed2/iter09_model/nequip_single_0/best.ckpt"
+        "source_file": "training_runs/final_fixed_member/nequip_random_seed2/iter09_model/nequip_single_0/best.ckpt"
       }
     ],
     "selected_seed": 2,
     "source_commit": "9ecd37d3e1d75aa3873ea80f7202e3e54fff15e2",
     "source_files": [
-      "results/al_v4/v4_primary_fixed_member/nequip_random_seed2/iter09_model/nequip_single_0/best.ckpt"
+      "training_runs/final_fixed_member/nequip_random_seed2/iter09_model/nequip_single_0/best.ckpt"
     ],
     "strategy": "random"
   },
@@ -257,23 +257,23 @@
     "raw_files": [
       {
         "published_file": "committee_0-best.ckpt",
-        "source_file": "results/al_v4/v4_primary_fixed_member/nequip_qbc_seed3/iter09_committee/committee_0/best.ckpt"
+        "source_file": "training_runs/final_fixed_member/nequip_qbc_seed3/iter09_committee/committee_0/best.ckpt"
       },
       {
         "published_file": "committee_1-best.ckpt",
-        "source_file": "results/al_v4/v4_primary_fixed_member/nequip_qbc_seed3/iter09_committee/committee_1/best.ckpt"
+        "source_file": "training_runs/final_fixed_member/nequip_qbc_seed3/iter09_committee/committee_1/best.ckpt"
       },
       {
         "published_file": "committee_2-best.ckpt",
-        "source_file": "results/al_v4/v4_primary_fixed_member/nequip_qbc_seed3/iter09_committee/committee_2/best.ckpt"
+        "source_file": "training_runs/final_fixed_member/nequip_qbc_seed3/iter09_committee/committee_2/best.ckpt"
       }
     ],
     "selected_seed": 3,
     "source_commit": "9ecd37d3e1d75aa3873ea80f7202e3e54fff15e2",
     "source_files": [
-      "results/al_v4/v4_primary_fixed_member/nequip_qbc_seed3/iter09_committee/committee_0/best.ckpt",
-      "results/al_v4/v4_primary_fixed_member/nequip_qbc_seed3/iter09_committee/committee_1/best.ckpt",
-      "results/al_v4/v4_primary_fixed_member/nequip_qbc_seed3/iter09_committee/committee_2/best.ckpt"
+      "training_runs/final_fixed_member/nequip_qbc_seed3/iter09_committee/committee_0/best.ckpt",
+      "training_runs/final_fixed_member/nequip_qbc_seed3/iter09_committee/committee_1/best.ckpt",
+      "training_runs/final_fixed_member/nequip_qbc_seed3/iter09_committee/committee_2/best.ckpt"
     ],
     "strategy": "qbc"
   }

nequip-qbc/metadata.json

@@ -72,23 +72,23 @@
   "raw_files": [
     {
       "published_file": "committee_0-best.ckpt",
-      "source_file": "results/al_v4/v4_primary_fixed_member/nequip_qbc_seed3/iter09_committee/committee_0/best.ckpt"
+      "source_file": "training_runs/final_fixed_member/nequip_qbc_seed3/iter09_committee/committee_0/best.ckpt"
     },
     {
       "published_file": "committee_1-best.ckpt",
-      "source_file": "results/al_v4/v4_primary_fixed_member/nequip_qbc_seed3/iter09_committee/committee_1/best.ckpt"
+      "source_file": "training_runs/final_fixed_member/nequip_qbc_seed3/iter09_committee/committee_1/best.ckpt"
     },
     {
       "published_file": "committee_2-best.ckpt",
-      "source_file": "results/al_v4/v4_primary_fixed_member/nequip_qbc_seed3/iter09_committee/committee_2/best.ckpt"
+      "source_file": "training_runs/final_fixed_member/nequip_qbc_seed3/iter09_committee/committee_2/best.ckpt"
     }
   ],
   "selected_seed": 3,
   "source_commit": "9ecd37d3e1d75aa3873ea80f7202e3e54fff15e2",
   "source_files": [
-    "results/al_v4/v4_primary_fixed_member/nequip_qbc_seed3/iter09_committee/committee_0/best.ckpt",
-    "results/al_v4/v4_primary_fixed_member/nequip_qbc_seed3/iter09_committee/committee_1/best.ckpt",
-    "results/al_v4/v4_primary_fixed_member/nequip_qbc_seed3/iter09_committee/committee_2/best.ckpt"
+    "training_runs/final_fixed_member/nequip_qbc_seed3/iter09_committee/committee_0/best.ckpt",
+    "training_runs/final_fixed_member/nequip_qbc_seed3/iter09_committee/committee_1/best.ckpt",
+    "training_runs/final_fixed_member/nequip_qbc_seed3/iter09_committee/committee_2/best.ckpt"
   ],
   "strategy": "qbc"
 }

nequip-random/metadata.json

@@ -46,13 +46,13 @@
   "raw_files": [
     {
       "published_file": "nequip_single_0-best.ckpt",
-      "source_file": "results/al_v4/v4_primary_fixed_member/nequip_random_seed2/iter09_model/nequip_single_0/best.ckpt"
+      "source_file": "training_runs/final_fixed_member/nequip_random_seed2/iter09_model/nequip_single_0/best.ckpt"
     }
   ],
   "selected_seed": 2,
   "source_commit": "9ecd37d3e1d75aa3873ea80f7202e3e54fff15e2",
   "source_files": [
-    "results/al_v4/v4_primary_fixed_member/nequip_random_seed2/iter09_model/nequip_single_0/best.ckpt"
+    "training_runs/final_fixed_member/nequip_random_seed2/iter09_model/nequip_single_0/best.ckpt"
   ],
   "strategy": "random"
 }