| { |
| "model_type": "NEP", |
| "atom_type": [ |
| 8, |
| 72 |
| ], |
| "seed": 2023, |
| "recover_train": true, |
| "model": { |
| "descriptor": { |
| "cutoff": [ |
| 6.0, |
| 6.0 |
| ], |
| "n_max": [ |
| 4, |
| 4 |
| ], |
| "basis_size": [ |
| 12, |
| 12 |
| ], |
| "l_max": [ |
| 4, |
| 2, |
| 1 |
| ] |
| }, |
| "fitting_net": { |
| "network_size": [ |
| 40, |
| 1 |
| ] |
| } |
| }, |
| "optimizer": { |
| "optimizer": "ADAM", |
| "epochs": 30, |
| "batch_size": 1, |
| "print_freq": 10, |
| "learning_rate": 0.001, |
| "stop_lr": 3.51e-08, |
| "stop_step": 1000000, |
| "decay_step": 5000, |
| "train_energy": true, |
| "train_force": true, |
| "train_virial": false, |
| "start_pre_fac_force": 1000, |
| "start_pre_fac_etot": 0.02, |
| "start_pre_fac_virial": 50.0, |
| "end_pre_fac_force": 1.0, |
| "end_pre_fac_etot": 1.0, |
| "end_pre_fac_virial": 1.0 |
| }, |
| "format": "pwmlff/npy", |
| "model_load_file": "./model_record/nep_model.ckpt", |
| "test_data": [ |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_000_50", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_004_50", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_008_50", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_012_50", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_016_50", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_020_20", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_024_20", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_001_50", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_005_50", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_009_50", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_013_50", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_017_50", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_021_20", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_025_20", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_002_50", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_006_50", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_010_50", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_014_50", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_018_50", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_022_20", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_026_20", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_003_50", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_007_50", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_011_50", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_015_30", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_019_50", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_023_20", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_027_20" |
| ] |
| } |
