model_name: GRACE-1L-OAM
model_key: grace-1l-oam
model_version: 0.4.5
date_added: '2025-02-06'
date_published: '2025-02-06'
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/10.1103/PhysRevX.14.021036
paper: https://journals.aps.org/prx/abstract/10.1103/PhysRevX.14.021036
url: https://gracemaker.readthedocs.io/en/latest/gracemaker/foundation
pr_url: https://github.com/janosh/matbench-discovery/pull/202
# checkpoint URL copied from https://github.com/ICAMS/grace-tensorpotential/blob/3115a931429/tensorpotential/calculator/foundation_models.py#L81
checkpoint_url: https://ruhr-uni-bochum.sciebo.de/s/gFAv8pX2DJbk1kb

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: 0.4.5
  tensorflow: 2.16.2
  ase: 3.23.0
  pymatgen: 2023.7.14
  numpy: 1.26.4

openness: OSOD
trained_for_benchmark: true
train_task: S2EF
test_task: IS2RE-SR
targets: EFS_G
model_type: UIP
model_params: 3_447_148
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: 0.5166 # https://github.com/MPA2suite/k_SRME/pull/20
      pred_file: models/grace/grace-1L-oam/2025-02-02-kappa-103-FIRE-dist=0.01-fmax=1e-4-symprec=1e-5.json.gz
      pred_file_url: https://figshare.com/files/53090597
      κ_SRE: 0.282
  geo_opt:
    pred_file: models/grace/grace-1L-oam/2025-02-02-wbm-geo-opt.jsonl.gz
    pred_file_url: https://figshare.com/files/53504588
    struct_col: grace_structure
    symprec=1e-5:
      rmsd: 0.0721 # unitless
      n_sym_ops_mae: 1.8528 # unitless
      symmetry_decrease: 0.0329 # fraction
      symmetry_match: 0.7336 # fraction
      symmetry_increase: 0.2292 # fraction
      n_structures: 256963 # count
      analysis_file: models/grace/grace-1L-oam/2025-02-02-wbm-geo-opt-symprec=1e-5-moyo=0.4.2.csv.gz
      analysis_file_url: https://figshare.com/files/53504588
    symprec=1e-2:
      rmsd: 0.0721 # unitless
      n_sym_ops_mae: 1.8157 # unitless
      symmetry_decrease: 0.0576 # fraction
      symmetry_match: 0.814 # fraction
      symmetry_increase: 0.1216 # fraction
      n_structures: 256963 # count
      analysis_file: models/grace/grace-1L-oam/2025-02-02-wbm-geo-opt-symprec=1e-2-moyo=0.4.2.csv.gz
      analysis_file_url: https://figshare.com/files/53504591
  discovery:
    pred_file: models/grace/grace-1L-oam/2025-02-02-wbm-IS2RE.csv.gz
    pred_file_url: https://figshare.com/files/52204898
    pred_col: e_form_per_atom_grace
    full_test_set:
      F1: 0.808 # fraction
      DAF: 4.617 # dimensionless
      Precision: 0.792 # fraction
      Recall: 0.824 # fraction
      Accuracy: 0.933 # fraction
      TPR: 0.824 # fraction
      FPR: 0.045 # fraction
      TNR: 0.955 # fraction
      FNR: 0.176 # fraction
      TP: 36331.0 # count
      FP: 9524.0 # count
      TN: 203347.0 # count
      FN: 7761.0 # count
      MAE: 0.03 # eV/atom
      RMSE: 0.073 # eV/atom
      R2: 0.836 # dimensionless
      missing_preds: 2 # count
    most_stable_10k:
      F1: 0.962 # fraction
      DAF: 6.063 # dimensionless
      Precision: 0.927 # fraction
      Recall: 1.0 # fraction
      Accuracy: 0.927 # fraction
      TPR: 1.0 # fraction
      FPR: 1.0 # fraction
      TNR: 0.0 # fraction
      FNR: 0.0 # fraction
      TP: 9269.0 # count
      FP: 731.0 # count
      TN: 0.0 # count
      FN: 0.0 # count
      MAE: 0.035 # eV/atom
      RMSE: 0.087 # eV/atom
      R2: 0.843 # dimensionless
      missing_preds: 0 # count
    unique_prototypes:
      F1: 0.824 # fraction
      DAF: 5.255 # dimensionless
      Precision: 0.803 # fraction
      Recall: 0.846 # fraction
      Accuracy: 0.944 # fraction
      TPR: 0.846 # fraction
      FPR: 0.038 # fraction
      TNR: 0.962 # fraction
      FNR: 0.154 # fraction
      TP: 28244.0 # count
      FP: 6917.0 # count
      TN: 175197.0 # count
      FN: 5130.0 # count
      MAE: 0.031 # eV/atom
      RMSE: 0.073 # eV/atom
      R2: 0.842 # dimensionless
      missing_preds: 0 # count