DPA3-Omol-Large / input_finetune.json
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{
"_comment": "that's all",
"model": {
"type_map": [
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],
"descriptor": {
"type": "dpa3",
"repflow": {
"n_dim": 256,
"e_dim": 256,
"a_dim": 256,
"nlayers": 12,
"e_rcut": 6.0,
"e_rcut_smth": 5.3,
"e_sel": 30,
"a_rcut": 4.5,
"a_rcut_smth": 4.0,
"a_sel": 15,
"axis_neuron": 4,
"fix_stat_std": 0.3,
"a_compress_rate": 1,
"a_compress_e_rate": 2,
"a_compress_use_split": true,
"update_angle": true,
"smooth_edge_update": true,
"edge_init_use_dist": true,
"use_dynamic_sel": false,
"sel_reduce_factor": 10.0,
"use_exp_switch": true,
"update_style": "res_residual",
"update_residual": 0.1,
"update_residual_init": "const"
},
"activation_function": "silut:10.0",
"use_tebd_bias": false,
"add_chg_spin_ebd": true,
"precision": "float32",
"concat_output_tebd": false
},
"fitting_net": {
"neuron": [
240,
240,
240
],
"numb_fparam": 2,
"default_fparam": [0.0, 1.0],
"resnet_dt": true,
"seed": 1,
"precision": "float32",
"activation_function": "silut:10.0",
"_comment": " that's all"
},
"_comment": " that's all"
},
"learning_rate": {
"type": "cosine",
"start_lr": 0.0005,
"stop_lr": 5e-06,
"_comment": "that's all"
},
"loss": {
"type": "ener",
"start_pref_e": 0.02,
"limit_pref_e": 20,
"start_pref_f": 100,
"limit_pref_f": 20,
"start_pref_v": 0,
"limit_pref_v": 0,
"_comment": " that's all"
},
"training": {
"stat_file": "../stat_file/OMol25_with_fparam_0_1.hdf5",
"training_data": {
"systems": [
],
"batch_size": "auto:2048",
"_comment": "that's all"
},
"validation_data": {
"systems": [
],
"batch_size": 1,
"_comment": "that's all"
},
"numb_steps": 2000000,
"warmup_steps": 0,
"gradient_max_norm": 5.0,
"seed": 10,
"opt_type": "AdamW",
"max_ckpt_keep": 10000000,
"disp_file": "lcurve.out",
"disp_freq": 100,
"save_freq": 10000,
"_comment": "that's all"
}
}