model_name: DPA-3.1-MPtrj model_key: dpa-3.1-mptrj model_version: v0.3 # 2025-06-05 date_added: '2025-06-05' date_published: '2025-06-05' status: superseded superseded_by: dpa-4.0-pro-mptrj authors: - name: Duo Zhang affiliation: AI for Science Institute, Beijing orcid: https://orcid.org/0000-0001-9591-2659 - name: Anyang Peng affiliation: AI for Science Institute, Beijing orcid: https://orcid.org/0000-0002-0630-2187 - name: Chun Cai affiliation: AI for Science Institute, Beijing orcid: https://orcid.org/0000-0001-6242-0439 - name: Linfeng Zhang affiliation: AI for Science Institute, Beijing; DP Technology email: linfeng.zhang.zlf@gmail.com corresponding: true - name: Han Wang affiliation: Beijing Institute of Applied Physics and Computational Mathematics (IAPCM) email: wang_han@iapcm.ac.cn corresponding: true trained_by: - name: Duo Zhang affiliation: AI for Science Institute, Beijing orcid: https://orcid.org/0000-0001-9591-2659 repo: https://github.com/deepmodeling/deepmd-kit url: https://github.com/deepmodeling/deepmd-kit doi: https://arxiv.org/abs/2506.01686 paper: https://arxiv.org/abs/2506.01686 pr_url: https://github.com/janosh/matbench-discovery/pull/264 checkpoint_url: https://figshare.com/files/55141124 license: code: LGPL-3.0 code_url: https://github.com/deepmodeling/deepmd-kit/blob/70bc6d89/LICENSE checkpoint: LGPL-3.0 checkpoint_url: https://github.com/deepmodeling/deepmd-kit/blob/70bc6d89/LICENSE openness: OSOD train_task: S2EFS test_task: IS2RE-SR targets: EFS_G model_type: UIP model_params: 4_810_679 trained_for_benchmark: true n_estimators: 1 hyperparams: max_force: 0.05 max_steps: 500 ase_optimizer: FIRE cell_filter: ExpCellFilter n_layers: 24 e_rcut: 6.0 a_rcut: 4.5 n_dim: 128 e_dim: 64 a_dim: 32 optimizer: AdamW round1: loss: MSE loss_weights: energy: 0.2 -> 20 force: 100 -> 20 virial: 0.02 -> 1 initial_learning_rate: 0.001 learning_rate_schedule: ExpLR - start_lr=0.001, decay_steps=5000, stop_lr=0.00001 training_steps: 2_000_000 round2: loss: Huber loss_weights: energy: 15 force: 1 virial: 2.5 initial_learning_rate: 0.0002 learning_rate_schedule: ExpLR - start_lr=0.0002, decay_steps=5000, stop_lr=0.00001 training_steps: 1_000_000 batch_size: 64 # 16 (gpus) * 4 (batch per gpu) = 64 (total batch size) epochs: 120 # round1 80 + round2 40 graph_construction_radius: 6.0 # Å max_neighbors: .inf requirements: torch: 2.3.1 torch-geometric: 2.5.2 ase: 3.23.0 pymatgen: 2024.6.10 numpy: 1.26.4 training_set: [MPtrj] training_cost: missing notes: Description: | DPA3 is an advanced interatomic potential leveraging the message passing architecture, implemented within the DeePMD-kit framework, available on [GitHub](https://github.com/deepmodeling/deepmd-kit/tree/devel). Designed as a large atomic model (LAM), DPA3 is tailored to integrate and simultaneously train on datasets from various disciplines, encompassing diverse chemical and materials systems across different research domains. Its model design ensures exceptional fitting accuracy and robust generalization both within and beyond the training domain. Furthermore, DPA3 maintains energy conservation and respects the physical symmetries of the potential energy surface, making it a dependable tool for a wide range of scientific applications. metrics: phonons: kappa_103: κ_SRME: 0.6503 pred_file: models/deepmd/dpa-3.1-mptrj/2025-06-05-kappa-103-FIRE-dist=0.01-fmax=1e-4-symprec=1e-5.json.gz pred_file_url: https://figshare.com/files/55426289 κ_SRE: 0.4966 geo_opt: pred_file: models/deepmd/dpa-3.1-mptrj/2025-06-05-wbm-IS2RE-FIRE.jsonl.gz struct_col: dp_structure pred_file_url: https://figshare.com/files/55410188 symprec=1e-5: rmsd: 0.0801 # unitless n_sym_ops_mae: 1.9808 # unitless symmetry_decrease: 0.0584 # fraction symmetry_match: 0.728 # fraction symmetry_increase: 0.2085 # fraction n_structures: 256963 # count analysis_file: models/deepmd/dpa-3.1-mptrj/2025-06-05-wbm-IS2RE-FIRE-symprec=1e-5-moyo=0.4.2.csv.gz analysis_file_url: https://figshare.com/files/55410191 symprec=1e-2: rmsd: 0.0801 # unitless n_sym_ops_mae: 1.9002 # unitless symmetry_decrease: 0.0549 # fraction symmetry_match: 0.809 # fraction symmetry_increase: 0.1287 # fraction n_structures: 256963 # count analysis_file: models/deepmd/dpa-3.1-mptrj/2025-06-05-wbm-IS2RE-FIRE-symprec=1e-2-moyo=0.4.2.csv.gz analysis_file_url: https://figshare.com/files/55410194 discovery: pred_file: models/deepmd/dpa-3.1-mptrj/2025-06-05-dpa-3.1-mptrj-preds.csv.gz pred_file_url: https://figshare.com/files/55141118 pred_col: e_form_per_atom_dp full_test_set: F1: 0.789 # fraction DAF: 4.419 # dimensionless Precision: 0.758 # fraction Recall: 0.822 # fraction Accuracy: 0.924 # fraction TPR: 0.822 # fraction FPR: 0.054 # fraction TNR: 0.946 # fraction FNR: 0.178 # fraction TP: 36235.0 # count FP: 11555.0 # count TN: 201316.0 # count FN: 7857.0 # count MAE: 0.036 # eV/atom RMSE: 0.079 # eV/atom R2: 0.809 # dimensionless missing_preds: 2 # count most_stable_10k: F1: 0.98 # fraction DAF: 6.288 # dimensionless Precision: 0.961 # fraction Recall: 1.0 # fraction Accuracy: 0.961 # fraction TPR: 1.0 # fraction FPR: 1.0 # fraction TNR: 0.0 # fraction FNR: 0.0 # fraction TP: 9612.0 # count FP: 388.0 # count TN: 0.0 # count FN: 0.0 # count MAE: 0.032 # eV/atom RMSE: 0.087 # eV/atom R2: 0.838 # dimensionless missing_preds: 0 # count unique_prototypes: F1: 0.803 # fraction DAF: 5.024 # dimensionless Precision: 0.768 # fraction Recall: 0.841 # fraction Accuracy: 0.936 # fraction TPR: 0.841 # fraction FPR: 0.047 # fraction TNR: 0.953 # fraction FNR: 0.159 # fraction TP: 28064.0 # count FP: 8476.0 # count TN: 173638.0 # count FN: 5310.0 # count MAE: 0.037 # eV/atom RMSE: 0.08 # eV/atom R2: 0.812 # dimensionless missing_preds: 0 # count