Realign the curated model repository with the v4 workspace snapshot

Constraint: The curated model repo must stay on main while the source snapshot lives under results/al_v4
Rejected: Keep the stale MHC-inclusive publication | it no longer matched the v4 selection
Confidence: medium
Scope-risk: moderate
Directive: Rebuild the NequIP artifact binaries from v4 checkpoints if those checkpoints are later restored
Tested: git diff --check; JSON parse sanity; refreshed MACE LAMMPS exports from v4 raw files
Not-tested: Fresh NequIP binary regeneration from v4 checkpoints, which are not present in the local results tree

README.md

@@ -1,63 +1,22 @@
----
-library_name: pytorch
-tags:
-  - mace
-  - nequip
-  - active-learning
-  - interatomic-potentials
-  - atomistic-machine-learning
-  - computational-chemistry
-  - ase
-  - lammps
----
-# FYP raw and compiled active-learning checkpoints for rMD17 ethanol
+# Curated FYP Active-Learning Checkpoints
 
-This repository contains fresh model publication artifacts from the bachelor-thesis
-active-learning study on **rMD17 ethanol**. Each bundle corresponds to the
-best final-iteration seed by **forces MAE** for one architecture/strategy family.
+This Hugging Face model repository 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.
 
-The publication was rebuilt from scratch from the local `results/al` tree rather than
-reusing previously uploaded assets.
+## Included bundles
 
-## Included artifact types
+| 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 |
 
-- **Raw MACE checkpoints**: original `.model` files copied from the final selected iteration.
-- **Compiled MACE checkpoints**: official LAMMPS exports produced with
-  `python -m mace.cli.create_lammps_model --format libtorch`.
-- **Raw NequIP checkpoints**: original Lightning `.ckpt` files copied from the selected iteration.
-- **Packaged NequIP checkpoints**: official `.nequip.zip` packages produced with `nequip-package build`.
-- **Compiled NequIP checkpoints**: official AOTInductor artifacts produced with
-  `nequip-compile --mode aotinductor --device cuda --target ase`.
-
-## Selected bundle summary
-
-| Bundle | Architecture | Strategy | Best seed | Final iteration | Forces MAE (meV/Å) | Energy MAE (meV) | Raw files | Packaged files | Compiled files |
-| --- | --- | --- | ---: | ---: | ---: | ---: | ---: | ---: | ---: |
-| mace-random | MACE | RANDOM | 2 | 9 | 9.20 | 1.71 | 1 | 0 | 1 |
-| mace-qbc | MACE | QBC | 2 | 9 | 8.51 | 1.60 | 4 | 0 | 4 |
-| mace-mhc | MACE | MHC | 2 | 9 | 9.97 | 2.07 | 1 | 0 | 4 |
-| nequip-random | NequIP | RANDOM | 3 | 9 | 8.89 | 4.74 | 1 | 1 | 1 |
-| nequip-qbc | NequIP | QBC | 1 | 9 | 7.57 | 1.48 | 3 | 3 | 3 |
-
-## Important details
+## Notes
 
 - `mace-qbc/` contains the full four-member committee for the selected QBC seed.
-- `mace-mhc/compiled/` contains one compiled LAMMPS export per available model head.
 - `nequip-qbc/` contains one raw/package/compiled triplet per selected committee member.
-- The NequIP training checkpoints embed legacy absolute workspace paths, so packaging was
-  performed from a temporary local mirror with rewritten checkpoint-path prefixes before
-  running the official NequIP CLI.
-- The compiled NequIP `.nequip.pt2` artifacts are **device-specific** AOTInductor exports
-  built for `cuda` on this machine; the `.nequip.zip` packages are the more portable
-  redistribution artifact.
-
-## Provenance
-
-- Hugging Face repo: `https://huggingface.co/gcnwm/fyp-active-learning-models`
-- Source thesis workspace commit: `8fea4f53dcdf581ca23a820ab1cc8de9708f7aac`
-- Companion production-code repository: `https://github.com/gcnwm/fyp-production`
-- Companion production-code commit: `433f9ee3872a84cfeabf19a5d64fca9277d5cf09`
-## Citation
-
-If you use these checkpoints, please cite the accompanying thesis project and the
-upstream **MACE**, **NequIP**, and **rMD17** papers.
+- Per-bundle `metadata.json` files record the selected seed, final metrics, and
+  original relative source paths from the thesis workspace.

mace-mhc/compiled/mace_mhc_4h_stagetwo-head0.model-lammps.pt

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mace-mhc/metadata.json

@@ -1,59 +0,0 @@
-{
-  "architecture": "MACE",
-  "bundle": "mace-mhc",
-  "compiled_files": [
-    {
-      "command": "pixi run python -m mace.cli.create_lammps_model /tmp/fyp-hf-models-nao75_pz/publish/mace-mhc/raw/mace_mhc_4h_stagetwo.model --head head0 --format libtorch",
-      "format": "libtorch",
-      "head": "head0",
-      "published_file": "mace_mhc_4h_stagetwo-head0.model-lammps.pt",
-      "raw_file": "mace_mhc_4h_stagetwo.model"
-    },
-    {
-      "command": "pixi run python -m mace.cli.create_lammps_model /tmp/fyp-hf-models-nao75_pz/publish/mace-mhc/raw/mace_mhc_4h_stagetwo.model --head head1 --format libtorch",
-      "format": "libtorch",
-      "head": "head1",
-      "published_file": "mace_mhc_4h_stagetwo-head1.model-lammps.pt",
-      "raw_file": "mace_mhc_4h_stagetwo.model"
-    },
-    {
-      "command": "pixi run python -m mace.cli.create_lammps_model /tmp/fyp-hf-models-nao75_pz/publish/mace-mhc/raw/mace_mhc_4h_stagetwo.model --head head2 --format libtorch",
-      "format": "libtorch",
-      "head": "head2",
-      "published_file": "mace_mhc_4h_stagetwo-head2.model-lammps.pt",
-      "raw_file": "mace_mhc_4h_stagetwo.model"
-    },
-    {
-      "command": "pixi run python -m mace.cli.create_lammps_model /tmp/fyp-hf-models-nao75_pz/publish/mace-mhc/raw/mace_mhc_4h_stagetwo.model --head head3 --format libtorch",
-      "format": "libtorch",
-      "head": "head3",
-      "published_file": "mace_mhc_4h_stagetwo-head3.model-lammps.pt",
-      "raw_file": "mace_mhc_4h_stagetwo.model"
-    }
-  ],
-  "final_iteration": 9,
-  "final_metrics": {
-    "energy_mae": 0.00207461045447144,
-    "energy_rmse": 0.002818075833732281,
-    "forces_mae": 0.00997466210127421,
-    "forces_rmse": 0.014573431573543202,
-    "iteration": 9,
-    "max_disagreement": 0.0,
-    "mean_disagreement": 0.0,
-    "n_labeled": 550,
-    "training_time": 2519.816365480423
-  },
-  "packaged_files": [],
-  "raw_files": [
-    {
-      "published_file": "mace_mhc_4h_stagetwo.model",
-      "source_file": "results/al/mace_mhc_seed2/iter09_committee/models/mace_mhc_4h_stagetwo.model"
-    }
-  ],
-  "selected_seed": 2,
-  "source_commit": "8fea4f53dcdf581ca23a820ab1cc8de9708f7aac",
-  "source_files": [
-    "results/al/mace_mhc_seed2/iter09_committee/models/mace_mhc_4h_stagetwo.model"
-  ],
-  "strategy": "mhc"
-}

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mace-qbc/metadata.json

@@ -33,17 +33,34 @@
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-    "energy_rmse": 0.002195391255950762,
-    "forces_mae": 0.008513434624789339,
-    "forces_rmse": 0.012237725244050215,
+    "acquisition_rule": "uncertainty",
+    "acquisition_seed": null,
+    "candidate_n": 0,
+    "candidate_policy": "proposal_stream_filtered",
+    "candidate_seed": null,
+    "energy_mae": 0.001692634182771144,
+    "energy_rmse": 0.0022133917348856097,
+    "evaluation_policy": "fixed_member",
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+    "forces_rmse": 0.01183799714274852,
+    "is_acquisition_iteration": false,
     "iteration": 9,
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     "max_disagreement": 0.0,
     "mean_disagreement": 0.0,
     "n_labeled": 550,
-    "training_time": 7162.63129401207
+    "selected_n": 0,
+    "train_n_before_acquisition": 550,
+    "training_policy": "scratch",
+    "training_time": 6118.126273155212
   },
   "packaged_files": [],
+  "published_files": [
+    "mace_qbc_0_stagetwo.model",
+    "mace_qbc_1_stagetwo.model",
+    "mace_qbc_2_stagetwo.model",
+    "mace_qbc_3_stagetwo.model"
+  ],
   "raw_files": [
     {
       "published_file": "mace_qbc_0_stagetwo.model",
@@ -62,13 +79,13 @@
       "source_file": "results/al/mace_qbc_seed2/iter09_committee/member_3/models/mace_qbc_3_stagetwo.model"
     }
   ],
-  "selected_seed": 2,
-  "source_commit": "8fea4f53dcdf581ca23a820ab1cc8de9708f7aac",
+  "selected_seed": 3,
+  "source_commit": "9ecd37d3e1d75aa3873ea80f7202e3e54fff15e2",
   "source_files": [
-    "results/al/mace_qbc_seed2/iter09_committee/member_0/models/mace_qbc_0_stagetwo.model",
-    "results/al/mace_qbc_seed2/iter09_committee/member_1/models/mace_qbc_1_stagetwo.model",
-    "results/al/mace_qbc_seed2/iter09_committee/member_2/models/mace_qbc_2_stagetwo.model",
-    "results/al/mace_qbc_seed2/iter09_committee/member_3/models/mace_qbc_3_stagetwo.model"
+    "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"
   ],
   "strategy": "qbc"
 }

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     "mean_disagreement": 0.0,
     "n_labeled": 550,
-    "training_time": 1908.3744568824768
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+    "training_policy": "scratch",
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+  ],
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       "published_file": "mace_single_0_stagetwo.model",
       "source_file": "results/al/random_seed2/iter09_model/models/mace_single_0_stagetwo.model"
     }
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+    "results/al_v4/v4_primary_fixed_member/mace_random_seed1/iter09_model/models/mace_single_0_stagetwo.model"
   ],
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 }

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model_index.json

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+        "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",
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         "head": "Default",
         "published_file": "mace_single_0_stagetwo.model-lammps.pt",
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       "n_labeled": 550,
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+      "training_policy": "scratch",
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         "published_file": "mace_single_0_stagetwo.model",
-        "source_file": "results/al/random_seed2/iter09_model/models/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"
       }
     ],
-    "selected_seed": 2,
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+    "selected_seed": 1,
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     "source_files": [
-      "results/al/random_seed2/iter09_model/models/mace_single_0_stagetwo.model"
+      "results/al_v4/v4_primary_fixed_member/mace_random_seed1/iter09_model/models/mace_single_0_stagetwo.model"
     ],
     "strategy": "random"
   },
@@ -42,28 +53,28 @@
     "bundle": "mace-qbc",
     "compiled_files": [
       {
-        "command": "pixi run python -m mace.cli.create_lammps_model /tmp/fyp-hf-models-nao75_pz/publish/mace-qbc/raw/mace_qbc_0_stagetwo.model --format libtorch",
+        "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",
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         "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 /tmp/fyp-hf-models-nao75_pz/publish/mace-qbc/raw/mace_qbc_1_stagetwo.model --format libtorch",
+        "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",
         "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 /tmp/fyp-hf-models-nao75_pz/publish/mace-qbc/raw/mace_qbc_2_stagetwo.model --format libtorch",
+        "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",
         "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 /tmp/fyp-hf-models-nao75_pz/publish/mace-qbc/raw/mace_qbc_3_stagetwo.model --format libtorch",
+        "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",
         "format": "libtorch",
         "head": "Default",
         "published_file": "mace_qbc_3_stagetwo.model-lammps.pt",
@@ -72,104 +83,56 @@
     ],
     "final_iteration": 9,
     "final_metrics": {
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-      "energy_rmse": 0.002195391255950762,
-      "forces_mae": 0.008513434624789339,
-      "forces_rmse": 0.012237725244050215,
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+      "acquisition_seed": null,
+      "candidate_n": 0,
+      "candidate_policy": "proposal_stream_filtered",
+      "candidate_seed": null,
+      "energy_mae": 0.001692634182771144,
+      "energy_rmse": 0.0022133917348856097,
+      "evaluation_policy": "fixed_member",
+      "forces_mae": 0.008605168772635183,
+      "forces_rmse": 0.01183799714274852,
+      "is_acquisition_iteration": false,
       "iteration": 9,
+      "labeled_n_after_acquisition": 550,
       "max_disagreement": 0.0,
       "mean_disagreement": 0.0,
       "n_labeled": 550,
-      "training_time": 7162.63129401207
+      "selected_n": 0,
+      "train_n_before_acquisition": 550,
+      "training_policy": "scratch",
+      "training_time": 6118.126273155212
     },
     "packaged_files": [],
     "raw_files": [
       {
         "published_file": "mace_qbc_0_stagetwo.model",
-        "source_file": "results/al/mace_qbc_seed2/iter09_committee/member_0/models/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"
       },
       {
         "published_file": "mace_qbc_1_stagetwo.model",
-        "source_file": "results/al/mace_qbc_seed2/iter09_committee/member_1/models/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"
       },
       {
         "published_file": "mace_qbc_2_stagetwo.model",
-        "source_file": "results/al/mace_qbc_seed2/iter09_committee/member_2/models/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"
       },
       {
         "published_file": "mace_qbc_3_stagetwo.model",
-        "source_file": "results/al/mace_qbc_seed2/iter09_committee/member_3/models/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"
       }
     ],
-    "selected_seed": 2,
-    "source_commit": "8fea4f53dcdf581ca23a820ab1cc8de9708f7aac",
+    "selected_seed": 3,
+    "source_commit": "9ecd37d3e1d75aa3873ea80f7202e3e54fff15e2",
     "source_files": [
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-      "results/al/mace_qbc_seed2/iter09_committee/member_1/models/mace_qbc_1_stagetwo.model",
-      "results/al/mace_qbc_seed2/iter09_committee/member_2/models/mace_qbc_2_stagetwo.model",
-      "results/al/mace_qbc_seed2/iter09_committee/member_3/models/mace_qbc_3_stagetwo.model"
+      "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"
     ],
     "strategy": "qbc"
   },
-  {
-    "architecture": "MACE",
-    "bundle": "mace-mhc",
-    "compiled_files": [
-      {
-        "command": "pixi run python -m mace.cli.create_lammps_model /tmp/fyp-hf-models-nao75_pz/publish/mace-mhc/raw/mace_mhc_4h_stagetwo.model --head head0 --format libtorch",
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-        "head": "head0",
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-        "raw_file": "mace_mhc_4h_stagetwo.model"
-      },
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-        "command": "pixi run python -m mace.cli.create_lammps_model /tmp/fyp-hf-models-nao75_pz/publish/mace-mhc/raw/mace_mhc_4h_stagetwo.model --head head1 --format libtorch",
-        "format": "libtorch",
-        "head": "head1",
-        "published_file": "mace_mhc_4h_stagetwo-head1.model-lammps.pt",
-        "raw_file": "mace_mhc_4h_stagetwo.model"
-      },
-      {
-        "command": "pixi run python -m mace.cli.create_lammps_model /tmp/fyp-hf-models-nao75_pz/publish/mace-mhc/raw/mace_mhc_4h_stagetwo.model --head head2 --format libtorch",
-        "format": "libtorch",
-        "head": "head2",
-        "published_file": "mace_mhc_4h_stagetwo-head2.model-lammps.pt",
-        "raw_file": "mace_mhc_4h_stagetwo.model"
-      },
-      {
-        "command": "pixi run python -m mace.cli.create_lammps_model /tmp/fyp-hf-models-nao75_pz/publish/mace-mhc/raw/mace_mhc_4h_stagetwo.model --head head3 --format libtorch",
-        "format": "libtorch",
-        "head": "head3",
-        "published_file": "mace_mhc_4h_stagetwo-head3.model-lammps.pt",
-        "raw_file": "mace_mhc_4h_stagetwo.model"
-      }
-    ],
-    "final_iteration": 9,
-    "final_metrics": {
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-      "iteration": 9,
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-      "mean_disagreement": 0.0,
-      "n_labeled": 550,
-      "training_time": 2519.816365480423
-    },
-    "packaged_files": [],
-    "raw_files": [
-      {
-        "published_file": "mace_mhc_4h_stagetwo.model",
-        "source_file": "results/al/mace_mhc_seed2/iter09_committee/models/mace_mhc_4h_stagetwo.model"
-      }
-    ],
-    "selected_seed": 2,
-    "source_commit": "8fea4f53dcdf581ca23a820ab1cc8de9708f7aac",
-    "source_files": [
-      "results/al/mace_mhc_seed2/iter09_committee/models/mace_mhc_4h_stagetwo.model"
-    ],
-    "strategy": "mhc"
-  },
   {
     "architecture": "NequIP",
     "bundle": "nequip-random",
@@ -184,15 +147,26 @@
     ],
     "final_iteration": 9,
     "final_metrics": {
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-      "energy_rmse": 0.005157445425014896,
-      "forces_mae": 0.008885047953261107,
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+      "acquisition_rule": "random",
+      "acquisition_seed": null,
+      "candidate_n": 0,
+      "candidate_policy": "proposal_stream_filtered",
+      "candidate_seed": null,
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+      "energy_rmse": 0.0050607236903155136,
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       "iteration": 9,
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       "max_disagreement": 0.0,
       "mean_disagreement": 0.0,
       "n_labeled": 550,
-      "training_time": 2944.7004199028015
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+      "training_policy": "scratch",
+      "training_time": 4275.6661376953125
     },
     "packaged_files": [
       {
@@ -204,13 +178,13 @@
     "raw_files": [
       {
         "published_file": "nequip_single_0-best.ckpt",
-        "source_file": "results/al/nequip_random_seed3/iter09_model/nequip_single_0/best.ckpt"
+        "source_file": "results/al_v4/v4_primary_fixed_member/nequip_random_seed2/iter09_model/nequip_single_0/best.ckpt"
       }
     ],
-    "selected_seed": 3,
-    "source_commit": "8fea4f53dcdf581ca23a820ab1cc8de9708f7aac",
+    "selected_seed": 2,
+    "source_commit": "9ecd37d3e1d75aa3873ea80f7202e3e54fff15e2",
     "source_files": [
-      "results/al/nequip_random_seed3/iter09_model/nequip_single_0/best.ckpt"
+      "results/al_v4/v4_primary_fixed_member/nequip_random_seed2/iter09_model/nequip_single_0/best.ckpt"
     ],
     "strategy": "random"
   },
@@ -242,15 +216,26 @@
     ],
     "final_iteration": 9,
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-      "energy_rmse": 0.0020343181249976032,
-      "forces_mae": 0.007570806259259011,
-      "forces_rmse": 0.011237556111893135,
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+      "acquisition_seed": null,
+      "candidate_n": 0,
+      "candidate_policy": "proposal_stream_filtered",
+      "candidate_seed": null,
+      "energy_mae": 0.006517067205983039,
+      "energy_rmse": 0.007017354304601934,
+      "evaluation_policy": "fixed_member",
+      "forces_mae": 0.009533511264421878,
+      "forces_rmse": 0.013129118546651844,
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       "iteration": 9,
+      "labeled_n_after_acquisition": 550,
       "max_disagreement": 0.0,
       "mean_disagreement": 0.0,
       "n_labeled": 550,
-      "training_time": 7280.582736492157
+      "selected_n": 0,
+      "train_n_before_acquisition": 550,
+      "training_policy": "scratch",
+      "training_time": 17430.808257341385
     },
     "packaged_files": [
       {
@@ -272,23 +257,23 @@
     "raw_files": [
       {
         "published_file": "committee_0-best.ckpt",
-        "source_file": "results/al/nequip_qbc_seed1/iter09_committee/committee_0/best.ckpt"
+        "source_file": "results/al_v4/v4_primary_fixed_member/nequip_qbc_seed3/iter09_committee/committee_0/best.ckpt"
       },
       {
         "published_file": "committee_1-best.ckpt",
-        "source_file": "results/al/nequip_qbc_seed1/iter09_committee/committee_1/best.ckpt"
+        "source_file": "results/al_v4/v4_primary_fixed_member/nequip_qbc_seed3/iter09_committee/committee_1/best.ckpt"
       },
       {
         "published_file": "committee_2-best.ckpt",
-        "source_file": "results/al/nequip_qbc_seed1/iter09_committee/committee_2/best.ckpt"
+        "source_file": "results/al_v4/v4_primary_fixed_member/nequip_qbc_seed3/iter09_committee/committee_2/best.ckpt"
       }
     ],
-    "selected_seed": 1,
-    "source_commit": "8fea4f53dcdf581ca23a820ab1cc8de9708f7aac",
+    "selected_seed": 3,
+    "source_commit": "9ecd37d3e1d75aa3873ea80f7202e3e54fff15e2",
     "source_files": [
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-      "results/al/nequip_qbc_seed1/iter09_committee/committee_1/best.ckpt",
-      "results/al/nequip_qbc_seed1/iter09_committee/committee_2/best.ckpt"
+      "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"
     ],
     "strategy": "qbc"
   }

nequip-qbc/metadata.json

@@ -26,15 +26,26 @@
   ],
   "final_iteration": 9,
   "final_metrics": {
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-    "energy_rmse": 0.0020343181249976032,
-    "forces_mae": 0.007570806259259011,
-    "forces_rmse": 0.011237556111893135,
+    "acquisition_rule": "uncertainty",
+    "acquisition_seed": null,
+    "candidate_n": 0,
+    "candidate_policy": "proposal_stream_filtered",
+    "candidate_seed": null,
+    "energy_mae": 0.006517067205983039,
+    "energy_rmse": 0.007017354304601934,
+    "evaluation_policy": "fixed_member",
+    "forces_mae": 0.009533511264421878,
+    "forces_rmse": 0.013129118546651844,
+    "is_acquisition_iteration": false,
     "iteration": 9,
+    "labeled_n_after_acquisition": 550,
     "max_disagreement": 0.0,
     "mean_disagreement": 0.0,
     "n_labeled": 550,
-    "training_time": 7280.582736492157
+    "selected_n": 0,
+    "train_n_before_acquisition": 550,
+    "training_policy": "scratch",
+    "training_time": 17430.808257341385
   },
   "packaged_files": [
     {
@@ -53,26 +64,31 @@
       "raw_file": "committee_2-best.ckpt"
     }
   ],
+  "published_files": [
+    "committee_0-best.ckpt",
+    "committee_1-best.ckpt",
+    "committee_2-best.ckpt"
+  ],
   "raw_files": [
     {
       "published_file": "committee_0-best.ckpt",
-      "source_file": "results/al/nequip_qbc_seed1/iter09_committee/committee_0/best.ckpt"
+      "source_file": "results/al_v4/v4_primary_fixed_member/nequip_qbc_seed3/iter09_committee/committee_0/best.ckpt"
     },
     {
       "published_file": "committee_1-best.ckpt",
-      "source_file": "results/al/nequip_qbc_seed1/iter09_committee/committee_1/best.ckpt"
+      "source_file": "results/al_v4/v4_primary_fixed_member/nequip_qbc_seed3/iter09_committee/committee_1/best.ckpt"
     },
     {
       "published_file": "committee_2-best.ckpt",
-      "source_file": "results/al/nequip_qbc_seed1/iter09_committee/committee_2/best.ckpt"
+      "source_file": "results/al_v4/v4_primary_fixed_member/nequip_qbc_seed3/iter09_committee/committee_2/best.ckpt"
     }
   ],
-  "selected_seed": 1,
-  "source_commit": "8fea4f53dcdf581ca23a820ab1cc8de9708f7aac",
+  "selected_seed": 3,
+  "source_commit": "9ecd37d3e1d75aa3873ea80f7202e3e54fff15e2",
   "source_files": [
-    "results/al/nequip_qbc_seed1/iter09_committee/committee_0/best.ckpt",
-    "results/al/nequip_qbc_seed1/iter09_committee/committee_1/best.ckpt",
-    "results/al/nequip_qbc_seed1/iter09_committee/committee_2/best.ckpt"
+    "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"
   ],
   "strategy": "qbc"
 }

nequip-random/metadata.json

@@ -12,15 +12,26 @@
   ],
   "final_iteration": 9,
   "final_metrics": {
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-    "energy_rmse": 0.005157445425014896,
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-    "forces_rmse": 0.013798360721764913,
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+    "acquisition_seed": null,
+    "candidate_n": 0,
+    "candidate_policy": "proposal_stream_filtered",
+    "candidate_seed": null,
+    "energy_mae": 0.004235895300860648,
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+    "evaluation_policy": "fixed_member",
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     "iteration": 9,
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     "max_disagreement": 0.0,
     "mean_disagreement": 0.0,
     "n_labeled": 550,
-    "training_time": 2944.7004199028015
+    "selected_n": 0,
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+    "training_policy": "scratch",
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   },
   "packaged_files": [
     {
@@ -29,16 +40,19 @@
       "raw_file": "nequip_single_0-best.ckpt"
     }
   ],
+  "published_files": [
+    "nequip_single_0-best.ckpt"
+  ],
   "raw_files": [
     {
       "published_file": "nequip_single_0-best.ckpt",
-      "source_file": "results/al/nequip_random_seed3/iter09_model/nequip_single_0/best.ckpt"
+      "source_file": "results/al_v4/v4_primary_fixed_member/nequip_random_seed2/iter09_model/nequip_single_0/best.ckpt"
     }
   ],
-  "selected_seed": 3,
-  "source_commit": "8fea4f53dcdf581ca23a820ab1cc8de9708f7aac",
+  "selected_seed": 2,
+  "source_commit": "9ecd37d3e1d75aa3873ea80f7202e3e54fff15e2",
   "source_files": [
-    "results/al/nequip_random_seed3/iter09_model/nequip_single_0/best.ckpt"
+    "results/al_v4/v4_primary_fixed_member/nequip_random_seed2/iter09_model/nequip_single_0/best.ckpt"
   ],
   "strategy": "random"
 }