Upload 3 files
Browse files- DPA3-Omol-Large.pt +3 -0
- input.json +0 -0
- input_finetune.json +215 -0
DPA3-Omol-Large.pt
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version https://git-lfs.github.com/spec/v1
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oid sha256:dc4d252b31450b41eb3546cc48f640ad0831c0b5d069ce27d996e0ff58fc037a
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size 224057430
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input.json
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The diff for this file is too large to render.
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input_finetune.json
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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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"H",
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"He",
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"Li",
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"Be",
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"B",
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"C",
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"N",
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"O",
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"F",
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"Ne",
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"Na",
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"Mg",
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"Al",
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"Si",
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"P",
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"S",
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"Cl",
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"Ar",
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"K",
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"Ca",
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"Sc",
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"Ti",
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"V",
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"Cr",
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"Mn",
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"Fe",
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"Co",
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"Ni",
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"Cu",
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"Zn",
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"Ga",
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"Ge",
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"As",
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"Se",
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"Br",
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"Kr",
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"Rb",
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"Sr",
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"Y",
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"Zr",
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"Nb",
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"Mo",
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"Tc",
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"Ru",
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"Rh",
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"Pd",
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"Ag",
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"Cd",
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"In",
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"Sn",
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"Sb",
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"Te",
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"I",
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"Xe",
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"Cs",
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"Ba",
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"La",
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"Ce",
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"Pr",
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"Nd",
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"Pm",
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"Sm",
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"Eu",
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"Gd",
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"Tb",
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"Dy",
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"Ho",
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"Er",
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"Tm",
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"Yb",
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"Lu",
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"Hf",
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"Ta",
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"W",
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"Re",
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"Os",
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"Ir",
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"Pt",
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"Au",
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"Hg",
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"Tl",
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"Pb",
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"Bi",
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"Po",
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"At",
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"Rn",
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"Fr",
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"Ra",
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"Ac",
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"Th",
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"Pa",
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"U",
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"Np",
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| 98 |
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"Pu",
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| 99 |
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"Am",
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| 100 |
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"Cm",
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| 101 |
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"Bk",
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| 102 |
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"Cf",
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| 103 |
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"Es",
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| 104 |
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"Fm",
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| 105 |
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"Md",
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"No",
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| 107 |
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"Lr",
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"Rf",
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| 109 |
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"Db",
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| 110 |
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"Sg",
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| 111 |
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"Bh",
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| 112 |
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"Hs",
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| 113 |
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"Mt",
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| 114 |
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"Ds",
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| 115 |
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"Rg",
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| 116 |
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"Cn",
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| 117 |
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"Nh",
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| 118 |
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"Fl",
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| 119 |
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"Mc",
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| 120 |
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"Lv",
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"Ts",
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| 122 |
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"Og"
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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": 256,
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"e_dim": 256,
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"a_dim": 256,
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"nlayers": 12,
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"e_rcut": 6.0,
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"e_rcut_smth": 5.3,
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"e_sel": 30,
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"a_rcut": 4.5,
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"a_rcut_smth": 4.0,
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"a_sel": 15,
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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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| 141 |
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"a_compress_use_split": true,
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| 142 |
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"update_angle": true,
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"smooth_edge_update": true,
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| 144 |
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"edge_init_use_dist": true,
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"use_dynamic_sel": false,
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| 146 |
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"sel_reduce_factor": 10.0,
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| 147 |
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"use_exp_switch": true,
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| 148 |
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"update_style": "res_residual",
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| 149 |
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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:10.0",
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"use_tebd_bias": false,
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"add_chg_spin_ebd": true,
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"precision": "float32",
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| 156 |
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"concat_output_tebd": false
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},
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"fitting_net": {
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| 159 |
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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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"numb_fparam": 2,
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"default_fparam": [0.0, 1.0],
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| 166 |
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"resnet_dt": true,
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| 167 |
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"seed": 1,
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| 168 |
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"precision": "float32",
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| 169 |
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"activation_function": "silut:10.0",
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| 170 |
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"_comment": " that's all"
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| 171 |
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},
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| 172 |
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"_comment": " that's all"
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| 173 |
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},
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| 174 |
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"learning_rate": {
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| 175 |
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"type": "cosine",
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| 176 |
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"start_lr": 0.0005,
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| 177 |
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"stop_lr": 5e-06,
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| 178 |
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"_comment": "that's all"
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| 179 |
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},
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| 180 |
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"loss": {
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| 181 |
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"type": "ener",
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| 182 |
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"start_pref_e": 0.02,
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| 183 |
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"limit_pref_e": 20,
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| 184 |
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"start_pref_f": 100,
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| 185 |
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"limit_pref_f": 20,
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| 186 |
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"start_pref_v": 0,
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| 187 |
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"limit_pref_v": 0,
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| 188 |
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"_comment": " that's all"
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| 189 |
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},
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| 190 |
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"training": {
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| 191 |
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"stat_file": "../stat_file/OMol25_with_fparam_0_1.hdf5",
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| 192 |
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"training_data": {
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| 193 |
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"systems": [
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],
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"batch_size": "auto:2048",
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| 196 |
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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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],
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"batch_size": 1,
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"_comment": "that's all"
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| 203 |
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},
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"numb_steps": 2000000,
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| 205 |
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"warmup_steps": 0,
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| 206 |
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"gradient_max_norm": 5.0,
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| 207 |
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"seed": 10,
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| 208 |
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"opt_type": "AdamW",
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"max_ckpt_keep": 10000000,
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| 210 |
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"disp_file": "lcurve.out",
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"disp_freq": 100,
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"save_freq": 10000,
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"_comment": "that's all"
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}
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}
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