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b/examples/spin/data_reformat/data_0/type_map.raw new file mode 100644 index 0000000000..7eca995c31 --- /dev/null +++ b/examples/spin/data_reformat/data_0/type_map.raw @@ -0,0 +1,2 @@ +Ni +O diff --git a/examples/spin/data_reformat/data_1/set.000/box.npy b/examples/spin/data_reformat/data_1/set.000/box.npy new file mode 100644 index 0000000000..1f72eb7185 Binary files /dev/null and b/examples/spin/data_reformat/data_1/set.000/box.npy differ diff --git a/examples/spin/data_reformat/data_1/set.000/coord.npy b/examples/spin/data_reformat/data_1/set.000/coord.npy new file mode 100644 index 0000000000..fc51107998 Binary files /dev/null and b/examples/spin/data_reformat/data_1/set.000/coord.npy differ diff --git a/examples/spin/data_reformat/data_1/set.000/energy.npy b/examples/spin/data_reformat/data_1/set.000/energy.npy new file mode 100644 index 0000000000..a0eecad8d8 Binary files /dev/null and b/examples/spin/data_reformat/data_1/set.000/energy.npy differ diff --git 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-0,0 +1,32 @@ +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 diff --git a/examples/spin/data_reformat/data_1/type_map.raw b/examples/spin/data_reformat/data_1/type_map.raw new file mode 100644 index 0000000000..7eca995c31 --- /dev/null +++ b/examples/spin/data_reformat/data_1/type_map.raw @@ -0,0 +1,2 @@ +Ni +O diff --git a/examples/spin/data_reformat/data_2/set.000/box.npy b/examples/spin/data_reformat/data_2/set.000/box.npy new file mode 100644 index 0000000000..4e817ccff5 Binary files /dev/null and b/examples/spin/data_reformat/data_2/set.000/box.npy differ diff --git a/examples/spin/data_reformat/data_2/set.000/coord.npy b/examples/spin/data_reformat/data_2/set.000/coord.npy new file mode 100644 index 0000000000..aa515d0b6e Binary files /dev/null and b/examples/spin/data_reformat/data_2/set.000/coord.npy differ diff --git a/examples/spin/data_reformat/data_2/set.000/energy.npy b/examples/spin/data_reformat/data_2/set.000/energy.npy 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b/examples/spin/data_reformat/data_2/type.raw new file mode 100644 index 0000000000..d9664c7a22 --- /dev/null +++ b/examples/spin/data_reformat/data_2/type.raw @@ -0,0 +1,32 @@ +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 diff --git a/examples/spin/data_reformat/data_2/type_map.raw b/examples/spin/data_reformat/data_2/type_map.raw new file mode 100644 index 0000000000..7eca995c31 --- /dev/null +++ b/examples/spin/data_reformat/data_2/type_map.raw @@ -0,0 +1,2 @@ +Ni +O diff --git a/examples/spin/se_e2_a/input_torch.json b/examples/spin/se_e2_a/input_torch.json new file mode 100644 index 0000000000..fa518af9b2 --- /dev/null +++ b/examples/spin/se_e2_a/input_torch.json @@ -0,0 +1,91 @@ +{ + "model": { + "type": "spin", + "type_map": [ + "Ni", + "O" + ], + "descriptor": { + "type": "se_e2_a", + "sel": [ + 60, + 60 + ], + "rcut_smth": 5.4, + "rcut": 5.6, + "neuron": [ + 25, + 50, + 100 + ], + "resnet_dt": false, + "axis_neuron": 16, + "seed": 1, + "_comment": " that's all" + }, + "fitting_net": { + "neuron": [ + 240, + 240, + 240 + ], + "resnet_dt": true, + "seed": 1, + "_comment": " that's all" + }, + "data_stat_nbatch": 10, + "spin": { + "use_spin": [ + true, + false + ], + "virtual_scale": [ + 0.3140 + ], + "_comment": " that's all" + }, + "_comment": " that's all" + }, + "learning_rate": { + "type": "exp", + "decay_steps": 5000, + "start_lr": 0.001, + "stop_lr": 3.51e-8, + "_comment": "that's all" + }, + "loss": { + "type": "ener_spin", + "start_pref_e": 0.02, + "limit_pref_e": 1, + "start_pref_fr": 1000, + "limit_pref_fr": 1, + "start_pref_fm": 1000, + "limit_pref_fm": 1, + "_comment": " that's all" + }, + "training": { + "training_data": { + "systems": [ + "../data_reformat/data_0", + "../data_reformat/data_1" + ], + "batch_size": 3, + "_comment": "that's all" + }, + "validation_data": { + "systems": [ + "../data_reformat/data_2" + ], + "batch_size": 1, + "numb_btch": 3, + "_comment": "that's all" + }, + "numb_steps": 100000, + "seed": 10, + "disp_file": "lcurve.out", + "disp_freq": 100, + "save_freq": 10000, + "_comment": "that's all" + }, + "_comment": "that's all" +}