default_dtype: float64
dataset_file_name: ../trainset.xyz
n_train: 1500
n_val: 500 
batch_size: 32
max_epochs: 500
train_val_split: sequential

root: ./results/
run_name: adsorption
seed: 123
dataset_seed: 456
append: true
model_builders:
  - allegro.model.Allegro
  - PerSpeciesRescale
  - StressForceOutput
  - RescaleEnergyEtc
r_max: 5.0
l_max: 2
parity: o3_full  # allowed: o3_full, o3_restricted, so3
num_layers: 2
env_embed_multiplicity: 16
two_body_latent_mlp_latent_dimensions: [128, 256, 512]
two_body_latent_mlp_nonlinearity: silu
latent_mlp_latent_dimensions: [512, 512]
latent_mlp_nonlinearity: silu
latent_resnet: true
env_embed_mlp_latent_dimensions: []
env_embed_mlp_nonlinearity: null
edge_eng_mlp_latent_dimensions: [128]
edge_eng_mlp_nonlinearity: null

dataset: ase
dataset_key_mapping:
  force: forces
ase_args:
  format: extxyz
chemical_symbols:
  - H
  - C
  - N
  - Zn
  - O


wandb: false
learning_rate: 0.005

loss_coeffs:
  forces:
    - 20
  total_energy: 
    - 1

metrics_components:
  - - forces
    - mae
    - PerSpecies: False
      report_per_component: False
  - - total_energy
    - mae
    - PerAtom: False 
  - - forces
    - rmse
    - PerSpecies: False
      report_per_component: False
  - - total_energy
    - rmse
    - PerAtom: False 
  - - total_energy
    - mae
    - PerAtom: True 
  - - total_energy
    - rmse
    - PerAtom: True 

optimizer_name: Adam