File size: 2,375 Bytes
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dim_coords: 3
root_path: ${oc.env:DATA_DIR}/mp_20
prop: formation_energy_per_atom
num_targets: 1
# prop: scaled_lattice
# num_targets: 6
niggli: true
primitive: False
graph_method: crystalnn
lattice_scale_method: scale_length
preprocess_workers: 30
readout: mean
max_atoms: 20
otf_graph: false
eval_model_name: mp20
tolerance: 0.1
use_space_group: false
use_pos_index: false
train_max_epochs: 2000
early_stopping_patience: 100000
teacher_forcing_max_epoch: 500
datamodule:
_target_: diffcsp.pl_data.datamodule.CrystDataModule
datasets:
train:
_target_: diffcsp.pl_data.dataset.CrystDataset
name: Formation energy train
path: ${data.root_path}/train.csv
save_path: ${data.root_path}/train_ori.pt
prop: ${data.prop}
niggli: ${data.niggli}
primitive: ${data.primitive}
graph_method: ${data.graph_method}
tolerance: ${data.tolerance}
use_space_group: ${data.use_space_group}
use_pos_index: ${data.use_pos_index}
lattice_scale_method: ${data.lattice_scale_method}
preprocess_workers: ${data.preprocess_workers}
val:
- _target_: diffcsp.pl_data.dataset.CrystDataset
name: Formation energy val
path: ${data.root_path}/val.csv
save_path: ${data.root_path}/val_ori.pt
prop: ${data.prop}
niggli: ${data.niggli}
primitive: ${data.primitive}
graph_method: ${data.graph_method}
tolerance: ${data.tolerance}
use_space_group: ${data.use_space_group}
use_pos_index: ${data.use_pos_index}
lattice_scale_method: ${data.lattice_scale_method}
preprocess_workers: ${data.preprocess_workers}
test:
- _target_: diffcsp.pl_data.dataset.CrystDataset
name: Formation energy test
path: ${data.root_path}/test.csv
save_path: ${data.root_path}/test_ori.pt
prop: ${data.prop}
niggli: ${data.niggli}
primitive: ${data.primitive}
graph_method: ${data.graph_method}
tolerance: ${data.tolerance}
use_space_group: ${data.use_space_group}
use_pos_index: ${data.use_pos_index}
lattice_scale_method: ${data.lattice_scale_method}
preprocess_workers: ${data.preprocess_workers}
num_workers:
train: 40
val: 40
test: 40
batch_size:
train: 256
val: 1024
test: 512
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