Replace HORM checkpoint with corrected E0 normalization

Overwrite hip_mace.model and hip_mace.yaml with the corrected HORM-T1x checkpoint.

ckpt/hip_mace.model

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:ecb968c0ab83bf4d5a3d02ca80a788a36e031cbf53799f0df1d706c3d7b4b898
-size 118399748
+oid sha256:838df3b0c380670abf579155342a1969b25bb0d2070534e73851d2df9643db05
+size 109179349

ckpt/hip_mace.yaml

@@ -1,18 +1,17 @@
-E0s: '{1: -13.62222753701504, 6: -1029.4130839658328, 7: -1484.8710358098756, 8: -2041.8396277138045,
-  9: -2712.8213146878606}'
+E0s: '{1: -16.71286055092946, 6: -1035.5222423901348, 7: -1489.1419582366752, 8: -2046.2408339051071}'
 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]'
+atomic_numbers: '[1, 6, 7, 8]'
 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
+checkpoints_dir: checkpoints/horm_t1x_hip_pairv2_512_correct_e0s
 clip_grad: 10.0
 compute_atomic_dipole: false
 compute_avg_num_neighbors: false
@@ -73,7 +72,7 @@ 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_dir: logs/horm_t1x_hip_pairv2_512_correct_e0s
 log_interval: 50
 log_level: INFO
 loss: maeenergyforceshessian
@@ -86,13 +85,13 @@ max_ell: 3
 max_num_epochs: 1000
 max_train_samples: null
 max_valid_samples: 1000
-mean: -611.9894409179688
+mean: 0.006128199456958379
 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
+name: horm_t1x_hip_pairv2_512_correct_e0s
 num_channels: null
 num_cutoff_basis: 5
 num_interactions: 2
@@ -103,12 +102,9 @@ 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
+  --name=horm_t1x_hip_pairv2_512_correct_e0s --log_dir=logs/horm_t1x_hip_pairv2_512_correct_e0s
+  --checkpoints_dir=checkpoints/horm_t1x_hip_pairv2_512_correct_e0s --results_dir=results/horm_t1x_hip_pairv2_512_correct_e0s
+  --wandb_name=horm_t1x_hip_pairv2_512_correct_e0s --restart_latest
 pair_repulsion: false
 patience: 2048
 pin_memory: true
@@ -126,7 +122,7 @@ 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
+results_dir: results/horm_t1x_hip_pairv2_512_correct_e0s
 samples_per_epoch: 20000
 save_all_checkpoints: true
 save_checkpoints: true
@@ -138,7 +134,7 @@ seed: 42
 skip_evaluate_heads: pt_head
 start_swa: null
 statistics_file: null
-std: 0.38076332211494446
+std: 0.13583519684389536
 stress_key: REF_stress
 stress_weight: 1.0
 subselect_pt: random
@@ -171,7 +167,7 @@ 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_name: horm_t1x_hip_pairv2_512_correct_e0s
 wandb_project: hip-mace
 warmup_epochs: 100
 weight_decay: 0.0