Upload input files
Browse files- input_finetune.json +99 -0
- input_pretrain.json +347 -0
input_finetune.json
ADDED
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@@ -0,0 +1,99 @@
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{
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"_comment": "that's all",
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"model": {
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"type_map": [
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"O",
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"H"
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],
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"descriptor": {
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"type": "dpa3",
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"repflow": {
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"n_dim": 128,
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"e_dim": 64,
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"a_dim": 32,
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"nlayers": 16,
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"e_rcut": 6.0,
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"e_rcut_smth": 5.3,
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| 17 |
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"e_sel": 1200,
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"a_rcut": 4.0,
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| 19 |
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"a_rcut_smth": 3.5,
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"a_sel": 300,
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"axis_neuron": 4,
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"fix_stat_std": 0.3,
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"a_compress_rate": 1,
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"a_compress_e_rate": 2,
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"a_compress_use_split": true,
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"update_angle": true,
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"smooth_edge_update": true,
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"use_dynamic_sel": true,
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"sel_reduce_factor": 10.0,
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"use_exp_switch": true,
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"update_style": "res_residual",
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"update_residual": 0.1,
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"update_residual_init": "const"
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},
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"activation_function": "silut:3.0",
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"use_tebd_bias": false,
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"precision": "float32",
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"concat_output_tebd": false
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},
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"fitting_net": {
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"neuron": [
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240,
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240,
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240
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],
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"dim_case_embd": 31,
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"resnet_dt": true,
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"precision": "float32",
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"activation_function": "silut:3.0",
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"seed": 1,
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"_comment": " that's all"
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},
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"_comment": " that's all"
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},
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"learning_rate": {
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"type": "exp",
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"decay_steps": 5000,
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| 58 |
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"start_lr": 0.001,
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| 59 |
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"stop_lr": 3e-5,
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"_comment": "that's all"
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},
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"loss": {
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"type": "ener",
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| 64 |
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"start_pref_e": 0.2,
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| 65 |
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"limit_pref_e": 20,
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"start_pref_f": 100,
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| 67 |
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"limit_pref_f": 60,
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| 68 |
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"start_pref_v": 0.02,
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| 69 |
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"limit_pref_v": 1,
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"_comment": " that's all"
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| 71 |
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},
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"training": {
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"stat_file": "./dpa3.hdf5",
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"training_data": {
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"systems": [
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"../data/data_0",
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"../data/data_1",
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"../data/data_2"
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],
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"batch_size": 1,
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"_comment": "that's all"
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},
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"validation_data": {
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"systems": [
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"../data/data_3"
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],
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"batch_size": 1,
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"_comment": "that's all"
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},
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"numb_steps": 1000000,
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| 91 |
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"warmup_steps": 0,
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| 92 |
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"gradient_max_norm": 5.0,
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"seed": 10,
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"disp_file": "lcurve.out",
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"disp_freq": 100,
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"save_freq": 2000,
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"_comment": "that's all"
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| 98 |
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}
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}
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input_pretrain.json
ADDED
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@@ -0,0 +1,347 @@
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| 1 |
+
{
|
| 2 |
+
"_comment": "that's all",
|
| 3 |
+
"model": {
|
| 4 |
+
"shared_dict": {
|
| 5 |
+
"type_map_all": [
|
| 6 |
+
"H",
|
| 7 |
+
"He",
|
| 8 |
+
"Li",
|
| 9 |
+
"Be",
|
| 10 |
+
"B",
|
| 11 |
+
"C",
|
| 12 |
+
"N",
|
| 13 |
+
"O",
|
| 14 |
+
"F",
|
| 15 |
+
"Ne",
|
| 16 |
+
"Na",
|
| 17 |
+
"Mg",
|
| 18 |
+
"Al",
|
| 19 |
+
"Si",
|
| 20 |
+
"P",
|
| 21 |
+
"S",
|
| 22 |
+
"Cl",
|
| 23 |
+
"Ar",
|
| 24 |
+
"K",
|
| 25 |
+
"Ca",
|
| 26 |
+
"Sc",
|
| 27 |
+
"Ti",
|
| 28 |
+
"V",
|
| 29 |
+
"Cr",
|
| 30 |
+
"Mn",
|
| 31 |
+
"Fe",
|
| 32 |
+
"Co",
|
| 33 |
+
"Ni",
|
| 34 |
+
"Cu",
|
| 35 |
+
"Zn",
|
| 36 |
+
"Ga",
|
| 37 |
+
"Ge",
|
| 38 |
+
"As",
|
| 39 |
+
"Se",
|
| 40 |
+
"Br",
|
| 41 |
+
"Kr",
|
| 42 |
+
"Rb",
|
| 43 |
+
"Sr",
|
| 44 |
+
"Y",
|
| 45 |
+
"Zr",
|
| 46 |
+
"Nb",
|
| 47 |
+
"Mo",
|
| 48 |
+
"Tc",
|
| 49 |
+
"Ru",
|
| 50 |
+
"Rh",
|
| 51 |
+
"Pd",
|
| 52 |
+
"Ag",
|
| 53 |
+
"Cd",
|
| 54 |
+
"In",
|
| 55 |
+
"Sn",
|
| 56 |
+
"Sb",
|
| 57 |
+
"Te",
|
| 58 |
+
"I",
|
| 59 |
+
"Xe",
|
| 60 |
+
"Cs",
|
| 61 |
+
"Ba",
|
| 62 |
+
"La",
|
| 63 |
+
"Ce",
|
| 64 |
+
"Pr",
|
| 65 |
+
"Nd",
|
| 66 |
+
"Pm",
|
| 67 |
+
"Sm",
|
| 68 |
+
"Eu",
|
| 69 |
+
"Gd",
|
| 70 |
+
"Tb",
|
| 71 |
+
"Dy",
|
| 72 |
+
"Ho",
|
| 73 |
+
"Er",
|
| 74 |
+
"Tm",
|
| 75 |
+
"Yb",
|
| 76 |
+
"Lu",
|
| 77 |
+
"Hf",
|
| 78 |
+
"Ta",
|
| 79 |
+
"W",
|
| 80 |
+
"Re",
|
| 81 |
+
"Os",
|
| 82 |
+
"Ir",
|
| 83 |
+
"Pt",
|
| 84 |
+
"Au",
|
| 85 |
+
"Hg",
|
| 86 |
+
"Tl",
|
| 87 |
+
"Pb",
|
| 88 |
+
"Bi",
|
| 89 |
+
"Po",
|
| 90 |
+
"At",
|
| 91 |
+
"Rn",
|
| 92 |
+
"Fr",
|
| 93 |
+
"Ra",
|
| 94 |
+
"Ac",
|
| 95 |
+
"Th",
|
| 96 |
+
"Pa",
|
| 97 |
+
"U",
|
| 98 |
+
"Np",
|
| 99 |
+
"Pu",
|
| 100 |
+
"Am",
|
| 101 |
+
"Cm",
|
| 102 |
+
"Bk",
|
| 103 |
+
"Cf",
|
| 104 |
+
"Es",
|
| 105 |
+
"Fm",
|
| 106 |
+
"Md",
|
| 107 |
+
"No",
|
| 108 |
+
"Lr",
|
| 109 |
+
"Rf",
|
| 110 |
+
"Db",
|
| 111 |
+
"Sg",
|
| 112 |
+
"Bh",
|
| 113 |
+
"Hs",
|
| 114 |
+
"Mt",
|
| 115 |
+
"Ds",
|
| 116 |
+
"Rg",
|
| 117 |
+
"Cn",
|
| 118 |
+
"Nh",
|
| 119 |
+
"Fl",
|
| 120 |
+
"Mc",
|
| 121 |
+
"Lv",
|
| 122 |
+
"Ts",
|
| 123 |
+
"Og"
|
| 124 |
+
],
|
| 125 |
+
"dpa3_descriptor": {
|
| 126 |
+
"type": "dpa3",
|
| 127 |
+
"repflow": {
|
| 128 |
+
"n_dim": 128,
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| 159 |
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| 328 |
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|
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|
| 330 |
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|
| 331 |
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| 333 |
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|
| 334 |
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|
| 336 |
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|
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|
| 344 |
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|
| 345 |
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|
| 346 |
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}
|
| 347 |
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