model_name: ORB v2 model_key: orb-v2 model_version: v2 date_added: '2024-10-11' date_published: '2024-10-29' authors: - name: Mark Neumann affiliation: Orbital Materials email: mark@orbitalmaterials.com corresponding: true - name: Jonathan Godwin affiliation: Orbital Materials email: jonathan@orbitalmaterials.com corresponding: true - name: James Gin-Pollock affiliation: Orbital Materials - name: Zhiyi Li affiliation: Orbital Materials - name: Ben Rhodes affiliation: Orbital Materials - name: Hitarth Choubisa affiliation: Orbital Materials - name: Steven Bennett affiliation: Orbital Materials - name: Arthur Hussey affiliation: Orbital Materials repo: https://github.com/orbital-materials/orb-models url: https://orbitalmaterials.com/post/technical-blog-introducing-the-orb-ai-based-interatomic-potential doi: https://doi.org/10.48550/arXiv.2410.22570 paper: https://arxiv.org/abs/2410.22570 pr_url: https://github.com/janosh/matbench-discovery/pull/133 # v1 checkpoint: https://orbitalmaterials-public-models.s3.us-west-1.amazonaws.com/forcefields/orbff-v1-20240827.ckpt # v2 URL taken from: https://github.com/orbital-materials/orb-models/blob/637a98d49c/MODELS.md checkpoint_url: https://orbitalmaterials-public-models.s3.us-west-1.amazonaws.com/forcefields/orb-v2-20241011.ckpt pypi: https://pypi.org/project/orb-models license: code: Apache-2.0 code_url: https://github.com/orbital-materials/orb-models/blob/637a98d49/LICENSE checkpoint: Apache-2.0 checkpoint_url: https://github.com/orbital-materials/orb-models/blob/637a98d49/LICENSE openness: OSCD trained_for_benchmark: false train_task: S2EFS test_task: IS2RE-SR targets: EFS_D model_type: UIP model_params: 25_161_727 n_estimators: 1 hyperparams: max_force: 0.02 max_steps: 500 ase_optimizer: FIRE cell_filter: FrechetCellFilter optimizer: Adam loss: MAE loss_weights: energy: 10.0 force: 1.0 stress: 1.0 batch_size: 300 # (avg, as batch size is dynamic) initial_learning_rate: 0.0003 learning_rate_schedule: CosineAnnealingLR(T_max=100) gradient_clip: 0.5 ema_decay: 0.999 n_layers: 15 features: 256 latent dim, 512 MLP dim num_rbfs: 50 graph_construction_radius: 10.0 # Å max_neighbors: 20 requirements: orb-models: '0.4.0' pynanoflann: 'pynanoflann@git+https://github.com/dwastberg/pynanoflann#egg=af434039ae14bedcbb838a7808924d6689274168' training_set: [MPtrj, Alex] training_cost: missing notes: Description: | ORB is a pretrained model for atomic simulations. ORB uses a pretrained diffusion model backbone which is fine-tuned on MPtrj + Alexandria. Data Leakage: | Note that the Alexandria dataset contains structure prototypes that overlap with the WBM test set (~97k overlapping prototypes). Models trained on this dataset benefit from some amount of train/test leakage, though testing on Orb v2 showed that brief (less than 1 epoch) fine-tuning resulted in identical metrics whether fine-tuning on Alexandria or sAlex. metrics: phonons: kappa_103: κ_SRME: 1.7338 pred_file: models/orb/orbff-v2/2024-11-09-kappa-103-FIRE-dist=0.01-fmax=1e-4-symprec=1e-5.json.gz pred_file_url: https://figshare.com/files/52134887 κ_SRE: 1.4876 geo_opt: pred_file: models/orb/orbff-v2/2024-10-11-wbm-geo-opt.jsonl.gz pred_file_url: https://figshare.com/files/57753511 struct_col: orb_structure symprec=1e-5: rmsd: 0.0973 # unitless n_sym_ops_mae: 9.9331 # unitless symmetry_decrease: 0.8531 # fraction symmetry_match: 0.1433 # fraction symmetry_increase: 0.0034 # fraction n_structures: 256963 # count analysis_file: models/orb/orbff-v2/2024-10-11-wbm-geo-opt-symprec=1e-5-moyo=0.4.2.csv.gz analysis_file_url: https://figshare.com/files/53504681 symprec=1e-2: rmsd: 0.0973 # unitless n_sym_ops_mae: 5.0639 # unitless symmetry_decrease: 0.4547 # fraction symmetry_match: 0.4926 # fraction symmetry_increase: 0.0453 # fraction n_structures: 256963 # count analysis_file: models/orb/orbff-v2/2024-10-11-wbm-geo-opt-symprec=1e-2-moyo=0.4.2.csv.gz analysis_file_url: https://figshare.com/files/53504684 discovery: pred_file: models/orb/orbff-v2/2024-10-11-wbm-IS2RE.csv.gz pred_file_url: https://figshare.com/files/52057562 pred_col: e_form_per_atom_orb full_test_set: F1: 0.858 # fraction DAF: 5.281 # dimensionless Precision: 0.906 # fraction Recall: 0.815 # fraction Accuracy: 0.954 # fraction TPR: 0.815 # fraction FPR: 0.017 # fraction TNR: 0.983 # fraction FNR: 0.185 # fraction TP: 35949.0 # count FP: 3725.0 # count TN: 209146.0 # count FN: 8143.0 # count MAE: 0.028 # eV/atom RMSE: 0.078 # eV/atom R2: 0.814 # dimensionless missing_preds: 2 # count most_stable_10k: F1: 0.985 # fraction DAF: 6.348 # dimensionless Precision: 0.97 # fraction Recall: 1.0 # fraction Accuracy: 0.97 # fraction TPR: 1.0 # fraction FPR: 1.0 # fraction TNR: 0.0 # fraction FNR: 0.0 # fraction TP: 9704.0 # count FP: 296.0 # count TN: 0.0 # count FN: 0.0 # count MAE: 0.019 # eV/atom RMSE: 0.068 # eV/atom R2: 0.897 # dimensionless missing_preds: 0 # count unique_prototypes: F1: 0.88 # fraction DAF: 6.041 # dimensionless Precision: 0.924 # fraction Recall: 0.841 # fraction Accuracy: 0.965 # fraction TPR: 0.841 # fraction FPR: 0.013 # fraction TNR: 0.987 # fraction FNR: 0.159 # fraction TP: 28055.0 # count FP: 2323.0 # count TN: 179791.0 # count FN: 5319.0 # count MAE: 0.028 # eV/atom RMSE: 0.077 # eV/atom R2: 0.824 # dimensionless missing_preds: 0 # count