Add BAM-MP-core Preview model

matbench_discovery/enums.py

@@ -283,6 +283,9 @@ class Model(Files, base_dir=f"{ROOT}/models"):
     allegro_oam_l_0_1 = auto(), "allegro/allegro-OAM-L-0.1.yml"
     allegro_mp_l_0_1 = auto(), "allegro/allegro-MP-L-0.1.yml"
 
+    # BAM-MP-core
+    bam_mp_core = auto(), "BAM/bam-mp-core.yml"
+
     # BOWSR optimizer coupled with original megnet
     bowsr_megnet = auto(), "bowsr/bowsr.yml"
 

models/BAM/bam-mp-core.yml

@@ -0,0 +1,173 @@
+model_name: BAM-MP-core
+model_key: bam-mp-core
+model_version: 1.0v
+date_added: '2026-06-20'
+date_published: '2026-06-20'
+authors:
+  - name: Hyun Gyu Park
+    affiliation: Department of Energy Science, Sungkyunkwan
+    email: hgpark95@skku.edu
+    corresponding: true
+  - name: Won Woong Choi
+    affiliation: Department of Energy Science, Sungkyunkwan
+    email: wonoong5385@skku.edu
+  - name: Seungwon Kim
+    affiliation: Department of Energy Science, Sungkyunkwan
+    email: swkim1011@skku.edu
+  - name: Kwanghyeon Jo
+    affiliation: Department of Energy Science, Sungkyunkwan
+    email: khjo24@skku.edu
+  - name: Jooyeon Song
+    affiliation: Department of Energy Science, Sungkyunkwan
+    email: wndus0920@skku.edu
+  - name: Wonho Lee
+    affiliation: Department of Energy Science, Sungkyunkwan
+    email: lwh8260@g.skku.edu
+  - name: Gi Beom Sim
+    affiliation: Department of Energy Science, Sungkyunkwan
+    email: gbsim@skku.edu
+  - name: Tae Hyeon Park
+    affiliation: Department of Energy Science, Sungkyunkwan
+    email: pth323@skku.edu
+  - name: Soohaeng Yoo Willow
+    affiliation: Department of Energy Science, Sungkyunkwan
+    email: sy7willow@gmail.com
+  - name: Chang Woo Myung
+    affiliation: Department of Energy Science, Sungkyunkwan
+    email: cwmyung@skku.edu
+trained_by:
+  - name: Hyun Gyu Park
+    affiliation: Department of Energy Science, Sungkyunkwan
+
+repo: https://github.com/myung-group/BAM-torch
+doi: https://doi.org/10.48550/arXiv.2510.03046
+paper: https://arxiv.org/abs/2510.03046
+pr_url: https://github.com/janosh/matbench-discovery/pull/355
+checkpoint_url: https://ndownloader.figshare.com/files/65859867
+
+license:
+  code: MIT
+  code_url: https://github.com/myung-group/BAM-torch/blob/main/LICENSE
+  checkpoint: MIT
+  checkpoint_url: https://github.com/myung-group/BAM-torch
+
+openness: OSOD
+trained_for_benchmark: false
+train_task: S2EFS
+test_task: IS2RE-SR
+targets: EFS_G
+model_type: UIP
+model_params: 17294554
+n_estimators: 1
+training_cost: missing
+
+hyperparams:
+  max_force: 0.05
+  max_steps: 500
+  ase_optimizer: FIRE
+  cell_filter: FrechetCellFilter
+  graph_construction_radius: 6.0
+  max_neighbors: missing
+
+requirements:
+  torch: '>=2.0'
+  torch-geometric: '>=2.3'
+  e3nn: '>=0.5'
+  ase: '>=3.22'
+  pymatgen: '>=2024'
+  pymatviz: '>=0.15'
+  bam-torch: '>=1.0'
+
+training_set: [MPtrj]
+
+notes:
+  Description: |
+    BAM-MP-core is a universal interatomic potential implemented in the
+    BAM-torch codebase and evaluated here on the WBM IS2RE-SR and phonon
+    kappa-103 tasks.
+
+metrics:
+  phonons:
+    kappa_103:
+      pred_file: models/BAM/bam-mp-core-1.0v/2026-05-09-kappa-103-FIRE-dist=0.03-fmax=1e-4-symprec=1e-5.json.gz
+      pred_file_url: https://figshare.com/files/65859111
+      κ_SRME: 0.8475
+      κ_SRE: 0.7192
+  geo_opt:
+    pred_file: models/BAM/bam-mp-core-1.0v/2026-05-09-wbm-geo-opt-FIRE.jsonl.gz
+    pred_file_url: https://figshare.com/files/65859117
+    struct_col: bam-mp-core_structure
+    symprec=1e-5:
+      rmsd: 0.0863 # unitless
+      n_sym_ops_mae: 1.8906 # unitless
+      symmetry_decrease: 0.0469 # fraction
+      symmetry_match: 0.7256 # fraction
+      symmetry_increase: 0.2223 # fraction
+      n_structures: 256963 # count
+      analysis_file: models/BAM/bam-mp-core-1.0v/2026-05-09-wbm-geo-opt-FIRE-symprec=1e-5-moyo=0.13.0.csv.gz
+    symprec=1e-2:
+      rmsd: 0.0863 # unitless
+      n_sym_ops_mae: 1.8469 # unitless
+      symmetry_decrease: 0.061 # fraction
+      symmetry_match: 0.8121 # fraction
+      symmetry_increase: 0.1202 # fraction
+      n_structures: 256963 # count
+      analysis_file: models/BAM/bam-mp-core-1.0v/2026-05-09-wbm-geo-opt-FIRE-symprec=1e-2-moyo=0.13.0.csv.gz
+  discovery:
+    pred_file: models/BAM/bam-mp-core-1.0v/2026-05-09-wbm-IS2RE.csv.gz
+    pred_file_url: https://figshare.com/files/65859108
+    pred_col: e_form_per_atom_bam-mp-core
+    full_test_set:
+      F1: 0.618 # fraction
+      DAF: 3.268 # dimensionless
+      Precision: 0.561 # fraction
+      Recall: 0.687 # fraction
+      Accuracy: 0.854 # fraction
+      TPR: 0.687 # fraction
+      FPR: 0.111 # fraction
+      TNR: 0.889 # fraction
+      FNR: 0.313 # fraction
+      TP: 30290.0 # count
+      FP: 23721.0 # count
+      TN: 189150.0 # count
+      FN: 13802.0 # count
+      MAE: 0.058 # eV/atom
+      RMSE: 0.097 # eV/atom
+      R2: 0.711 # dimensionless
+      missing_preds: 2 # count
+    unique_prototypes:
+      F1: 0.623 # fraction
+      DAF: 3.682 # dimensionless
+      Precision: 0.563 # fraction
+      Recall: 0.698 # fraction
+      Accuracy: 0.869 # fraction
+      TPR: 0.698 # fraction
+      FPR: 0.099 # fraction
+      TNR: 0.901 # fraction
+      FNR: 0.302 # fraction
+      TP: 23282.0 # count
+      FP: 18081.0 # count
+      TN: 164033.0 # count
+      FN: 10092.0 # count
+      MAE: 0.06 # eV/atom
+      RMSE: 0.099 # eV/atom
+      R2: 0.712 # dimensionless
+      missing_preds: 0 # count
+    most_stable_10k:
+      F1: 0.891 # fraction
+      DAF: 5.259 # dimensionless
+      Precision: 0.804 # fraction
+      Recall: 1.0 # fraction
+      Accuracy: 0.804 # fraction
+      TPR: 1.0 # fraction
+      FPR: 1.0 # fraction
+      TNR: 0.0 # fraction
+      FNR: 0.0 # fraction
+      TP: 8040.0 # count
+      FP: 1960.0 # count
+      TN: 0.0 # count
+      FN: 0.0 # count
+      MAE: 0.079 # eV/atom
+      RMSE: 0.132 # eV/atom
+      R2: 0.675 # dimensionless
+      missing_preds: 0 # count