model_name: GRACE-2L-OAM-L # GRACE-2L-OMAT-large-ft-AM
model_key: grace_2l_oam_l
model_version: 0.5.2
date_added: '2025-09-09'
date_published: '2025-09-09'
authors:
  - name: Anton Bochkarev
    affiliation: ICAMS, Ruhr University Bochum
    email: anton.bochkarev@rub.de
  - name: Yury Lysogorskiy
    affiliation: ICAMS, Ruhr University Bochum
    email: yury.lysogorskiy@rub.de
  - name: Ralf Drautz
    affiliation: ICAMS, Ruhr University Bochum
    email: ralf.drautz@rub.de
trained_by:
  - name: Yury Lysogorskiy
    affiliation: ICAMS, Ruhr University Bochum
    email: yury.lysogorskiy@rub.de
  - name: Anton Bochkarev
    affiliation: ICAMS, Ruhr University Bochum
    email: anton.bochkarev@rub.de

repo: https://github.com/ICAMS/grace-tensorpotential
doi: https://doi.org/10.48550/arXiv.2508.17936
paper: https://arxiv.org/abs/2508.17936
url: https://gracemaker.readthedocs.io/en/latest/gracemaker/foundation
pr_url: https://github.com/janosh/matbench-discovery/pull/283
# checkpoint URL copied from https://github.com/ICAMS/grace-tensorpotential/blob/3115a931/tensorpotential/calculator/foundation_models.py#L89
checkpoint_url: https://ruhr-uni-bochum.sciebo.de/s/s6YrAAk9aTjQBd8

license:
  code: ASL
  code_url: https://github.com/ICAMS/grace-tensorpotential/blob/3f614c8ae6/LICENSE.md
  checkpoint: ASL
  checkpoint_url: https://github.com/ICAMS/grace-tensorpotential/blob/3f614c8ae6/LICENSE.md

requirements:
  tensorpotential: 0.5.2
  tensorflow: 2.16.2
  ase: 3.26.0
  pymatgen: 2023.7.14
  numpy: 2.3.2

openness: OSOD
trained_for_benchmark: true
train_task: S2EF
test_task: IS2RE-SR
targets: EFS_G
model_type: UIP
model_params: 26_394_284
n_estimators: 1

training_set: [OMat24, sAlex, MPtrj]
training_cost: missing

hyperparams:
  max_force: 0.03
  max_steps: 500
  ase_optimizer: FIRE
  cell_filter: FrechetCellFilter
  graph_construction_radius: 6.0 # Å, from https://github.com/ICAMS/grace-tensorpotential/blob/3115a931429/tensorpotential/calculator/foundation_models.py#L83-L84
  max_neighbors: .inf

metrics:
  phonons:
    kappa_103:
      κ_SRME: 0.1688
      pred_file: models/grace/grace-2l-oam-l/grace_2l_oam_l_LTC_FIRE_2SR_force1e-05_sym1e-05_k_srme.json.gz
      pred_file_url: https://figshare.com/files/59046998
      κ_SRE: 0.064
  geo_opt:
    pred_file: models/grace/grace-2l-oam-l/grace_2l_oam_l-wbm-IS2RE-FIRE.jsonl.gz
    pred_file_url: https://figshare.com/files/59046950
    struct_col: grace_2l_oam_l_structure
    symprec=1e-2:
      rmsd: 0.0639 # unitless
      n_sym_ops_mae: 1.7371 # unitless
      symmetry_decrease: 0.0537 # fraction
      symmetry_match: 0.8166 # fraction
      symmetry_increase: 0.1226 # fraction
      n_structures: 256958 # count
      analysis_file: models/grace/grace-2l-oam-l/grace_2l_oam_l-wbm-IS2RE-FIRE-symprec=1e-2-moyo=0.4.4.csv.gz
      analysis_file_url: https://figshare.com/files/59046989
    symprec=1e-5:
      rmsd: 0.0639 # unitless
      n_sym_ops_mae: 1.8197 # unitless
      symmetry_decrease: 0.0539 # fraction
      symmetry_match: 0.7343 # fraction
      symmetry_increase: 0.2067 # fraction
      n_structures: 256958 # count
      analysis_file: models/grace/grace-2l-oam-l/grace_2l_oam_l-wbm-IS2RE-FIRE-symprec=1e-5-moyo=0.4.4.csv.gz
      analysis_file_url: https://figshare.com/files/59046995
  discovery:
    pred_file: models/grace/grace-2l-oam-l/grace_2l_oam_l-preds.csv.gz
    pred_file_url: https://figshare.com/files/59046947
    pred_col: e_form_per_atom_grace_2l_oam_l
    full_test_set:
      F1: 0.862 # fraction
      DAF: 5.093 # dimensionless
      Precision: 0.874 # fraction
      Recall: 0.851 # fraction
      Accuracy: 0.953 # fraction
      TPR: 0.851 # fraction
      FPR: 0.025 # fraction
      TNR: 0.975 # fraction
      FNR: 0.149 # fraction
      TP: 37509.0 # count
      FP: 5415.0 # count
      TN: 207456.0 # count
      FN: 6583.0 # count
      MAE: 0.022 # eV/atom
      RMSE: 0.068 # eV/atom
      R2: 0.856 # dimensionless
      missing_preds: 7 # count
    most_stable_10k:
      F1: 0.98 # fraction
      DAF: 6.28 # dimensionless
      Precision: 0.96 # fraction
      Recall: 1.0 # fraction
      Accuracy: 0.96 # fraction
      TPR: 1.0 # fraction
      FPR: 1.0 # fraction
      TNR: 0.0 # fraction
      FNR: 0.0 # fraction
      TP: 9600.0 # count
      FP: 400.0 # count
      TN: 0.0 # count
      FN: 0.0 # count
      MAE: 0.025 # eV/atom
      RMSE: 0.088 # eV/atom
      R2: 0.835 # dimensionless
      missing_preds: 0 # count
    unique_prototypes:
      F1: 0.883 # fraction
      DAF: 5.84 # dimensionless
      Precision: 0.893 # fraction
      Recall: 0.874 # fraction
      Accuracy: 0.964 # fraction
      TPR: 0.874 # fraction
      FPR: 0.019 # fraction
      TNR: 0.981 # fraction
      FNR: 0.126 # fraction
      TP: 29178.0 # count
      FP: 3506.0 # count
      TN: 178608.0 # count
      FN: 4196.0 # count
      MAE: 0.022 # eV/atom
      RMSE: 0.068 # eV/atom
      R2: 0.862 # dimensionless
      missing_preds: 5 # count
  diatomics:
    pred_file: models/grace/grace-2l-oam/2025-02-19-diatomics.json.gz
    pred_file_url: https://figshare.com/files/59047001