| { |
| "model_type": "NEP", |
| "atom_type": [ |
| 3, |
| 14, |
| 6 |
| ], |
| "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", |
| "train_data": [ |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/LiSiC/pwdata/C2", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/LiSiC/pwdata/C448", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/LiSiC/pwdata/C448Li75", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/LiSiC/pwdata/C64Si32", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/LiSiC/pwdata/Li1Si24", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/LiSiC/pwdata/Li3Si8", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/LiSiC/pwdata/Li8", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/LiSiC/pwdata/Li88Si20", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/LiSiC/pwdata/Si1", |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/LiSiC/pwdata/Si217" |
| ], |
| "valid_data": [ |
| "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/LiSiC/pwdata/C2" |
| ] |
| } |
