Remove root-level hip_mace files (now under ckpt/)

hip_mace.ckpt

@@ -1,3 +0,0 @@
-version https://git-lfs.github.com/spec/v1
-oid sha256:3abfeb20ea3e51020e0e95ea0ff0af4d31ee314dc13ffe61ac3f41771adb5d2c
-size 381628939

hip_mace.model

@@ -1,3 +0,0 @@
-version https://git-lfs.github.com/spec/v1
-oid sha256:ecb968c0ab83bf4d5a3d02ca80a788a36e031cbf53799f0df1d706c3d7b4b898
-size 118399748

hip_mace.yaml

@@ -1,180 +0,0 @@
-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: .