minimal_stress.yaml

# general
root: results/w-14
run_name: minimal
seed: 123
dataset_seed: 456

# network
model_builders:
  - SimpleIrrepsConfig
  - EnergyModel
  - PerSpeciesRescale
  - StressForceOutput
  - RescaleEnergyEtc

num_basis: 8
r_max: 4.0
l_max: 2
parity: true
num_features: 16

# data set
dataset: ase                                                # type of data set, can be npz or ase
dataset_url: https://qmml.org/Datasets/w-14.zip             # url to download the npz. optional
dataset_file_name: ./benchmark_data/w-14.xyz                # path to data set file
dataset_key_mapping:
  force: forces
# !! WARNING !!:  NequIP expects virial / stress labels to be in "consistent units", i.e.
#                 using the same base units as all other data. For stress, in particular,
#                 this means the correct units for nequip are energy / length^3.
dataset_include_keys:
  - virial
# A mapping of chemical species to type indexes is necessary if the dataset is provided with atomic numbers instead of type indexes.
chemical_symbols:
  - W
# only early frames have stress
dataset_include_frames: !!python/object/apply:builtins.range
  - 0
  - 100
  - 1

global_rescale_scale: dataset_total_energy_std
per_species_rescale_shifts: dataset_per_atom_total_energy_mean
per_species_rescale_scales: null

# logging
wandb: false
# verbose: debug

# training
n_train: 90
n_val: 10
batch_size: 1
max_epochs: 10

# loss function
loss_coeffs:
 - virial
 - forces

# optimizer
optimizer_name: Adam