model_name: PET-OAM-XL
model_key: pet-oam-xl-1.0.0
model_version: 1.0.0
date_added: '2026-01-10'
date_published: '2026-01-10'
authors:
  - name: Filippo Bigi
    affiliation: COSMO, EPFL
    email: filippo.bigi@epfl.ch
  - name: Paolo Pegolo
    affiliation: COSMO, EPFL
    email: paolo.pegolo@epfl.ch
  - name: Arslan Mazitov
    affiliation: COSMO, EPFL
    email: arslan.mazitov@epfl.ch
  - name: Michele Ceriotti
    affiliation: COSMO, EPFL
    email: michele.ceriotti@epfl.ch
repo: https://github.com/lab-cosmo/upet
checkpoint_url: https://huggingface.co/lab-cosmo/upet/blob/main/models/pet-oam-xl-v1.0.0.ckpt
url: https://github.com/lab-cosmo/upet
doi: https://doi.org/10.1038/s41467-025-65662-7
paper: https://www.nature.com/articles/s41467-025-65662-7
pr_url: https://github.com/janosh/matbench-discovery/pull/303

openness: OSOD
train_task: S2EFS
test_task: IS2RE-SR
targets: EFS_G
model_type: Transformer
model_params: 730_000_000
trained_for_benchmark: true
n_estimators: 1

license:
  checkpoint: BSD-3-Clause
  code: BSD-3-Clause
  code_url: https://github.com/lab-cosmo/upet/blob/main/LICENSE

hyperparams:
  max_force: 0.02
  max_steps: 500
  ase_optimizer: FIRE
  cell_filter: FrechetCellFilter
  d_pet: 640
  d_node: 2560
  d_feedforward: 1280
  d_head: 640
  num_gnn_layers: 5
  num_attention_layers: 3
  cutoff: 10.0
  num_neighbors_adaptive: 40
  cutoff_width: 0.5
  cutoff_function: Bump

training_cost:
  Nvidia H100 GPUs: { amount: 512, hours: 40 }

requirements:
  upet: '0.1.0'

training_set: [OMat24, sAlex, MPtrj]

metrics:
  phonons:
    kappa_103:
      pred_file: models/pet/pet-kappa.json.gz
      pred_file_url: https://figshare.com/files/60934819
      κ_SRME: 0.1192
      κ_SRE: 0.0603
  geo_opt:
    pred_file: models/pet/pet-wbm-IS2RE-FIRE.jsonl.gz
    pred_file_url: https://figshare.com/files/60934831
    struct_col: pet_structure
    symprec=1e-2:
      rmsd: 0.0596 # unitless
      n_sym_ops_mae: 1.8238 # unitless
      symmetry_decrease: 0.0667 # fraction
      symmetry_match: 0.807 # fraction
      symmetry_increase: 0.1185 # fraction
      n_structures: 256963 # count
      analysis_file: models/pet/pet-wbm-IS2RE-FIRE-symprec=1e-2-moyo=0.4.4.csv.gz
      analysis_file_url: https://figshare.com/files/60934825
    symprec=1e-5:
      rmsd: 0.0596 # unitless
      n_sym_ops_mae: 10.1237 # unitless
      symmetry_decrease: 0.8668 # fraction
      symmetry_match: 0.1308 # fraction
      symmetry_increase: 0.0009 # fraction
      n_structures: 256963 # count
      analysis_file: models/pet/pet-wbm-IS2RE-FIRE-symprec=1e-5-moyo=0.4.4.csv.gz
      analysis_file_url: https://figshare.com/files/60934822
  discovery:
    pred_file: models/pet/pet.csv.gz
    pred_file_url: https://figshare.com/files/60934828
    pred_col: e_form_per_atom_pet
    full_test_set:
      F1: 0.904 # fraction
      DAF: 5.312 # dimensionless
      Precision: 0.912 # fraction
      Recall: 0.897 # fraction
      Accuracy: 0.967 # fraction
      TPR: 0.897 # fraction
      FPR: 0.018 # fraction
      TNR: 0.982 # fraction
      FNR: 0.103 # fraction
      TP: 39542.0 # count
      FP: 3839.0 # count
      TN: 209032.0 # count
      FN: 4550.0 # count
      MAE: 0.018 # eV/atom
      RMSE: 0.068 # eV/atom
      R2: 0.859 # dimensionless
      missing_preds: 2 # count
    unique_prototypes:
      F1: 0.924 # fraction
      DAF: 6.075 # dimensionless
      Precision: 0.929 # fraction
      Recall: 0.92 # fraction
      Accuracy: 0.977 # fraction
      TPR: 0.92 # fraction
      FPR: 0.013 # fraction
      TNR: 0.987 # fraction
      FNR: 0.08 # fraction
      TP: 30700.0 # count
      FP: 2359.0 # count
      TN: 179755.0 # count
      FN: 2674.0 # count
      MAE: 0.019 # eV/atom
      RMSE: 0.068 # eV/atom
      R2: 0.864 # dimensionless
      missing_preds: 0 # count
    most_stable_10k:
      F1: 0.986 # fraction
      DAF: 6.365 # dimensionless
      Precision: 0.973 # fraction
      Recall: 1.0 # fraction
      Accuracy: 0.973 # fraction
      TPR: 1.0 # fraction
      FPR: 1.0 # fraction
      TNR: 0.0 # fraction
      FNR: 0.0 # fraction
      TP: 9731.0 # count
      FP: 269.0 # count
      TN: 0.0 # count
      FN: 0.0 # count
      MAE: 0.015 # eV/atom
      RMSE: 0.065 # eV/atom
      R2: 0.906 # dimensionless
      missing_preds: 0 # count