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default_dtype: float64
dataset_file_name: ../testset.xyz
n_train: 0
n_val: 500
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
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 |