model_name: GRACE-2L-MPtrj
model_key: grace-2l-mptrj
model_version: 0.4.4
date_added: '2024-11-21'
date_published: '2024-11-21'
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

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/160
# checkpoint URL copied from https://github.com/ICAMS/grace-tensorpotential/blob/3115a9314/tensorpotential/calculator/foundation_models.py#L64
checkpoint_url: https://ruhr-uni-bochum.sciebo.de/s/42Ivgi3eaLCynwC

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: 0.4.4
  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: 15_346_704
n_estimators: 1

training_set: [MPtrj]
training_cost: missing

hyperparams:
  max_force: 0.03
  max_steps: 300
  ase_optimizer: FIRE
  cell_filter: FrechetCellFilter
  graph_construction_radius: 6.0 # Å
  max_neighbors: .inf

metrics:
  phonons:
    kappa_103:
      κ_SRME: 0.5255 # https://github.com/MPA2suite/k_SRME/pull/11/files
      pred_file: models/grace/grace-2l-mptrj/2024-11-20-kappa-103-FIRE-fmax=1e-4-symprec=1e-5.json.gz
      pred_file_url: https://figshare.com/files/52134896
      κ_SRE: 0.3186
  geo_opt:
    pred_file: models/grace/grace-2l-mptrj/2024-11-11-relaxed-structures.jsonl.gz
    pred_file_url: https://figshare.com/files/53153483
    struct_col: grace2l_r6_structure
    symprec=1e-5:
      rmsd: 0.0897 # unitless
      n_sym_ops_mae: 1.8838 # unitless
      symmetry_decrease: 0.0349 # fraction
      symmetry_match: 0.7315 # fraction
      symmetry_increase: 0.2292 # fraction
      n_structures: 256862 # count
      analysis_file: models/grace/grace-2l-mptrj/2024-11-11-relaxed-structures-symprec=1e-5-moyo=0.4.2.csv.gz
      analysis_file_url: https://figshare.com/files/53504567
    symprec=1e-2:
      rmsd: 0.0897 # unitless
      n_sym_ops_mae: 1.8495 # unitless
      symmetry_decrease: 0.0596 # fraction
      symmetry_match: 0.8107 # fraction
      symmetry_increase: 0.1228 # fraction
      n_structures: 256862 # count
      analysis_file: models/grace/grace-2l-mptrj/2024-11-11-relaxed-structures-symprec=1e-2-moyo=0.4.2.csv.gz
      analysis_file_url: https://figshare.com/files/53504573
  discovery:
    pred_file: models/grace/grace-2l-mptrj/2024-11-11-wbm-IS2RE-FIRE.csv.gz
    pred_file_url: https://figshare.com/files/52057577
    pred_col: e_form_per_atom_grace
    full_test_set:
      F1: 0.687 # fraction
      DAF: 3.714 # dimensionless
      Precision: 0.637 # fraction
      Recall: 0.746 # fraction
      Accuracy: 0.884 # fraction
      TPR: 0.746 # fraction
      FPR: 0.088 # fraction
      TNR: 0.912 # fraction
      FNR: 0.254 # fraction
      TP: 32880.0 # count
      FP: 18721.0 # count
      TN: 194150.0 # count
      FN: 11212.0 # count
      MAE: 0.05 # eV/atom
      RMSE: 0.092 # eV/atom
      R2: 0.74 # dimensionless
      missing_preds: 128 # count
    most_stable_10k:
      F1: 0.914 # fraction
      DAF: 5.503 # dimensionless
      Precision: 0.841 # fraction
      Recall: 1.0 # fraction
      Accuracy: 0.841 # fraction
      TPR: 1.0 # fraction
      FPR: 1.0 # fraction
      TNR: 0.0 # fraction
      FNR: 0.0 # fraction
      TP: 8413.0 # count
      FP: 1587.0 # count
      TN: 0.0 # count
      FN: 0.0 # count
      MAE: 0.065 # eV/atom
      RMSE: 0.133 # eV/atom
      R2: 0.641 # dimensionless
      missing_preds: 0 # count
    unique_prototypes:
      F1: 0.691 # fraction
      DAF: 4.163 # dimensionless
      Precision: 0.636 # fraction
      Recall: 0.757 # fraction
      Accuracy: 0.895 # fraction
      TPR: 0.757 # fraction
      FPR: 0.079 # fraction
      TNR: 0.921 # fraction
      FNR: 0.243 # fraction
      TP: 25255.0 # count
      FP: 14425.0 # count
      TN: 167689.0 # count
      FN: 8119.0 # count
      MAE: 0.052 # eV/atom
      RMSE: 0.094 # eV/atom
      R2: 0.741 # dimensionless
      missing_preds: 110 # count
  diatomics:
    pred_file: models/grace/grace-2l-mptrj/2025-02-19-diatomics.json.gz
    pred_file_url: https://figshare.com/files/52467524