| dataset_name: pretrain |
| dim_coords: 3 |
| root_path: ${oc.env:DATA_DIR}/pretrain_stable |
| prop: stability |
| num_targets: 1 |
| |
| |
| niggli: true |
| primitive: False |
| graph_method: crystalnn |
| lattice_scale_method: scale_length |
| preprocess_workers: 30 |
| readout: mean |
| max_atoms: 52 |
| otf_graph: false |
| eval_model_name: mp20 |
| tolerance: 0.1 |
|
|
| use_space_group: false |
| use_pos_index: false |
| train_max_epochs: 1000 |
| early_stopping_patience: 100000 |
| teacher_forcing_max_epoch: 300 |
|
|
| |
| md_dataset_name: mpt |
| root_path_md: ${oc.env:DATA_DIR}/${data.md_dataset_name} |
| require_order: False |
| prop_md: |
| - energy |
| - forces |
| energy_only: False |
| t_mode: flow |
|
|
| datamodule: |
| _target_: UniPath.datamodule_uni.CrystDataModule |
|
|
| task_mode: uni |
| 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} |
|
|
| train_md: |
| _target_: diffcsp.pl_data.dataset.CrystDataset |
| name: Formation energy train |
| path: ${data.root_path_md}/train.csv |
| save_path: ${data.root_path_md}/train_ori.pt |
| require_order: ${data.require_order} |
| prop: ${data.prop_md} |
| 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_md: |
| - _target_: diffcsp.pl_data.dataset.CrystDataset |
| name: Formation energy val |
| path: ${data.root_path_md}/val.csv |
| save_path: ${data.root_path_md}/val_ori.pt |
| require_order: ${data.require_order} |
| prop: ${data.prop_md} |
| 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: 64 |
| val: 512 |
| test: 256 |
| train_md: 256 |
| val_md: 1024 |
