NEP / demo /nep_HfO2 /dcu_16 /HfO2_nep_train_16card.json
OneScience's picture
Upload folder using huggingface_hub
1416d87 verified
Raw
History Blame Contribute Delete
4.32 kB
{
"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": 16,
"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/HfO2/pwdata/init_000_50/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_002_50/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_004_50/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_006_50/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_008_50/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_010_50/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_012_50/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_014_50/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_016_50/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_018_50/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_020_20/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_022_20/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_024_20/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_026_20/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_001_50/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_003_50/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_005_50/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_007_50/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_009_50/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_011_50/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_013_50/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_015_30/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_017_50/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_019_50/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_021_20/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_023_20/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_025_20/",
"/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/HfO2/pwdata/init_027_20/"
],
"valid_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/"
]
}