model_name: GRACE-2L-OAM
model_key: grace-2l-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/3115a931/tensorpotential/calculator/foundation_models.py#L89
checkpoint_url: https://ruhr-uni-bochum.sciebo.de/s/4zVTfzxornWfS4T

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: 12_597_516
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: 0.2943 # https://github.com/MPA2suite/k_SRME/pull/20
      pred_file: models/grace/grace-2l-oam/2025-01-28-kappa-103-FIRE-dist=0.01-fmax=1e-4-symprec=1e-5.json.gz
      pred_file_url: https://figshare.com/files/53090594
      κ_SRE: 0.1441
  geo_opt:
    pred_file: models/grace/grace-2l-oam/2025-01-28-wbm-geo-opt.jsonl.gz
    pred_file_url: https://figshare.com/files/53504576
    struct_col: grace_structure
    symprec=1e-5:
      rmsd: 0.0666 # unitless
      n_sym_ops_mae: 1.8673 # unitless
      symmetry_decrease: 0.0325 # fraction
      symmetry_match: 0.733 # fraction
      symmetry_increase: 0.2301 # fraction
      n_structures: 256963 # count
      analysis_file: models/grace/grace-2l-oam/2025-01-28-wbm-geo-opt-symprec=1e-5-moyo=0.4.2.csv.gz
      analysis_file_url: https://figshare.com/files/53504576
    symprec=1e-2:
      rmsd: 0.0666 # unitless
      n_sym_ops_mae: 1.7962 # unitless
      symmetry_decrease: 0.0563 # fraction
      symmetry_match: 0.8159 # fraction
      symmetry_increase: 0.1209 # fraction
      n_structures: 256963 # count
      analysis_file: models/grace/grace-2l-oam/2025-01-28-wbm-geo-opt-symprec=1e-2-moyo=0.4.2.csv.gz
      analysis_file_url: https://figshare.com/files/53504582
  discovery:
    pred_file: models/grace/grace-2l-oam/2025-01-28-wbm-IS2RE.csv.gz
    pred_file_url: https://figshare.com/files/52204901
    pred_col: e_form_per_atom_grace
    full_test_set:
      F1: 0.861 # fraction
      DAF: 5.046 # dimensionless
      Precision: 0.866 # fraction
      Recall: 0.856 # fraction
      Accuracy: 0.953 # fraction
      TPR: 0.856 # fraction
      FPR: 0.027 # fraction
      TNR: 0.973 # fraction
      FNR: 0.144 # fraction
      TP: 37754.0 # count
      FP: 5846.0 # count
      TN: 207025.0 # count
      FN: 6338.0 # count
      MAE: 0.023 # eV/atom
      RMSE: 0.068 # eV/atom
      R2: 0.856 # dimensionless
      missing_preds: 2 # count
    most_stable_10k:
      F1: 0.985 # fraction
      DAF: 6.352 # dimensionless
      Precision: 0.971 # fraction
      Recall: 1.0 # fraction
      Accuracy: 0.971 # fraction
      TPR: 1.0 # fraction
      FPR: 1.0 # fraction
      TNR: 0.0 # fraction
      FNR: 0.0 # fraction
      TP: 9711.0 # count
      FP: 289.0 # count
      TN: 0.0 # count
      FN: 0.0 # count
      MAE: 0.022 # eV/atom
      RMSE: 0.081 # eV/atom
      R2: 0.861 # dimensionless
      missing_preds: 0 # count
    unique_prototypes:
      F1: 0.88 # fraction
      DAF: 5.774 # dimensionless
      Precision: 0.883 # fraction
      Recall: 0.878 # fraction
      Accuracy: 0.963 # fraction
      TPR: 0.878 # fraction
      FPR: 0.021 # fraction
      TNR: 0.979 # fraction
      FNR: 0.122 # fraction
      TP: 29313.0 # count
      FP: 3898.0 # count
      TN: 178216.0 # count
      FN: 4061.0 # count
      MAE: 0.023 # eV/atom
      RMSE: 0.068 # eV/atom
      R2: 0.862 # dimensionless
      missing_preds: 0 # count
  diatomics:
    pred_file: models/grace/grace-2l-oam/2025-02-19-diatomics.json.gz
    pred_file_url: https://figshare.com/files/52467527