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hip_mace.ckpt

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+size 381628939

hip_mace.model

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+version https://git-lfs.github.com/spec/v1
+oid sha256:ecb968c0ab83bf4d5a3d02ca80a788a36e031cbf53799f0df1d706c3d7b4b898
+size 118399748

hip_mace.yaml

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+E0s: '{1: -13.62222753701504, 6: -1029.4130839658328, 7: -1484.8710358098756, 8: -2041.8396277138045,
+  9: -2712.8213146878606}'
+MLP_irreps: 16x0e
+allow_random_padding_pt: true
+amp: null
+amp_dtype: auto
+amsgrad: true
+apply_cutoff: true
+atomic_numbers: '[1, 6, 7, 8, 9]'
+avg_num_neighbors: 12.876944541931152
+batch_size: 64
+beta: 0.9
+beta2: 0.999
+charges_key: REF_charges
+checkpoints_dir: checkpoints/horm_t1x_hip_pairv2_512_lr0p08_mae_e1_f10_h25_1000_wu100_cueq_bs64_repro
+clip_grad: 10.0
+compute_atomic_dipole: false
+compute_avg_num_neighbors: false
+compute_forces: true
+compute_polarizability: false
+compute_stress: false
+config: configs/horm_t1x_hip_pairv2_512_mae.yaml
+config_type_weights: '{"Default":1.0}'
+correlation: 3
+default_dtype: float32
+device: cuda
+dipole_key: dipole
+dipole_weight: 1.0
+distance_transform: None
+distributed: false
+downloads_dir: ./downloads
+dry_run: false
+edge_irreps: null
+elec_temp_key: elec_temp
+ema: false
+ema_decay: 0.999
+embedding_specs: null
+enable_cueq: false
+enable_oeq: false
+energy_key: energy
+energy_weight: 1.0
+eps: 1.0e-12
+error_table: TotalMAEHessian
+eval_interval: 10
+filter_type_pt: none
+final_eval: false
+force_mh_ft_lr: false
+forces_key: forces
+forces_weight: 10.0
+foundation_filter_elements: true
+foundation_head: null
+foundation_model: null
+foundation_model_elements: false
+foundation_model_readout: true
+gate: silu
+head_key: head
+heads: null
+hessian_feature_dim: 512
+hessian_fully_connected: true
+hessian_hidden_irreps: 512x0e + 512x1e + 512x1o + 512x2e
+hessian_key: hessian
+hessian_r_max: 16.0
+hessian_radial_MLP: null
+hessian_weight: 25.0
+hidden_irreps: 512x0e + 512x1e + 512x1o + 512x2e
+hip: true
+hip_scalar_energy_tail: false
+huber_delta: 0.01
+interaction: RealAgnosticResidualInteractionBlock
+interaction_first: RealAgnosticResidualInteractionBlock
+keep_checkpoints: false
+keep_isolated_atoms: false
+launcher: slurm
+lbfgs: false
+les_arguments: null
+log_dir: logs/horm_t1x_hip_pairv2_512_lr0p08_mae_e1_f10_h25_1000_wu100_cueq_bs64_repro
+log_interval: 50
+log_level: INFO
+loss: maeenergyforceshessian
+lr: 0.08
+lr_factor: 0.8
+lr_muon: 0.02
+lr_scheduler_gamma: 0.9993
+max_L: null
+max_ell: 3
+max_num_epochs: 1000
+max_train_samples: null
+max_valid_samples: 1000
+mean: -611.9894409179688
+min_lr: 1.0e-05
+model: MACE
+model_dir: .
+multi_processed_test: false
+multiheads_finetuning: true
+name: horm_t1x_hip_pairv2_512_lr0p08_mae_e1_f10_h25_1000_wu100_cueq_bs64_repro
+num_channels: null
+num_cutoff_basis: 5
+num_interactions: 2
+num_interactions_hessian: 0
+num_radial_basis: 16
+num_samples_pt: 10000
+num_workers: 4
+only_cueq: true
+optimizer: adamw
+override_dirname: mace/cli/run_train.py --config=configs/horm_t1x_hip_pairv2_512_mae.yaml
+  --name=horm_t1x_hip_pairv2_512_lr0p08_mae_e1_f10_h25_1000_wu100_cueq_bs64_repro
+  --wandb_name=horm_t1x_hip_pairv2_512_lr0p08_mae_e1_f10_h25_1000_wu100_cueq_bs64_repro
+  --error_table=TotalMAEHessian --checkpoints_dir=checkpoints/horm_t1x_hip_pairv2_512_lr0p08_mae_e1_f10_h25_1000_wu100_cueq_bs64_repro
+  --log_dir=logs/horm_t1x_hip_pairv2_512_lr0p08_mae_e1_f10_h25_1000_wu100_cueq_bs64_repro
+  --results_dir=results/horm_t1x_hip_pairv2_512_lr0p08_mae_e1_f10_h25_1000_wu100_cueq_bs64_repro
+  --restart_latest
+pair_repulsion: false
+patience: 2048
+pin_memory: true
+plot: true
+plot_frequency: 0
+plot_interaction_e: false
+polarizability_key: polarizability
+polarizability_weight: 1.0
+predict_hessian: true
+pseudolabel_replay: false
+pt_train_file: null
+pt_valid_file: null
+r_max: 7.0
+radial_MLP: '[64, 64, 64]'
+radial_type: bessel
+real_pt_data_ratio_threshold: 0.1
+restart_latest: true
+results_dir: results/horm_t1x_hip_pairv2_512_lr0p08_mae_e1_f10_h25_1000_wu100_cueq_bs64_repro
+samples_per_epoch: 20000
+save_all_checkpoints: true
+save_checkpoints: true
+save_cpu: false
+scaling: rms_forces_scaling
+scheduler: CosineAnnealingLR
+scheduler_patience: 50
+seed: 42
+skip_evaluate_heads: pt_head
+start_swa: null
+statistics_file: null
+std: 0.38076332211494446
+stress_key: REF_stress
+stress_weight: 1.0
+subselect_pt: random
+swa: false
+swa_dipole_weight: 1.0
+swa_energy_weight: 1000.0
+swa_forces_weight: 100.0
+swa_hessian_weight: 1000.0
+swa_lr: 0.001
+swa_polarizability_weight: 1.0
+swa_stress_weight: 10.0
+swa_virials_weight: 10.0
+test_dir: null
+test_file: null
+total_charge_key: total_charge
+total_spin_key: total_spin
+train_file: ./data/ts1x/ts1x_hess_train
+use_agnostic_product: false
+use_embedding_readout: false
+use_last_readout_only: false
+use_layer_norm: false
+use_reduced_cg: false
+use_so3: false
+valid_batch_size: 64
+valid_file: ./data/ts1x/ts1x-val
+valid_fraction: 0.1
+virials_key: REF_virials
+virials_weight: 0.0
+wandb: true
+wandb_dir: null
+wandb_entity: ''
+wandb_log_hypers: null
+wandb_name: horm_t1x_hip_pairv2_512_lr0p08_mae_e1_f10_h25_1000_wu100_cueq_bs64_repro
+wandb_project: hip-mace
+warmup_epochs: 100
+weight_decay: 0.0
+weight_decay_muon: 0.01
+weight_pt_head: 1.0
+work_dir: .