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OutisLiOutisLi
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remove 0 warmup steps in input*.json
1 parent 3f8da24 commit 82feee6

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14 files changed

+105
-394
lines changed

14 files changed

+105
-394
lines changed

‎examples/hessian/multi_task/input.json‎

Lines changed: 7 additions & 29 deletions
Original file line numberDiff line numberDiff line change
@@ -2,22 +2,13 @@
22
"_comment": "that's all",
33
"model": {
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"shared_dict": {
5-
"type_map_all": [
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"C",
7-
"H",
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"N",
9-
"O"
10-
],
5+
"type_map_all": ["C", "H", "N", "O"],
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"dpa1_descriptor": {
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"type": "dpa1",
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"sel": 120,
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"rcut_smth": 0.5,
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"rcut": 6.0,
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"neuron": [
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25,
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50,
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100
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],
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"neuron": [25, 50, 100],
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"tebd_dim": 256,
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"axis_neuron": 16,
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"type_one_side": true,
@@ -37,11 +28,7 @@
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"type_map": "type_map_all",
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"descriptor": "dpa1_descriptor",
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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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"neuron": [240, 240, 240],
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"resnet_dt": true,
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"seed": 1,
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"_comment": " that's all"
@@ -51,11 +38,7 @@
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"type_map": "type_map_all",
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"descriptor": "dpa1_descriptor",
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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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"neuron": [240, 240, 240],
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"resnet_dt": true,
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"seed": 1,
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"_comment": " that's all"
@@ -67,7 +50,7 @@
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"type": "exp",
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"decay_steps": 20000,
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"start_lr": 0.0002,
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"stop_lr": 3.51e-08,
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"stop_lr": 3.51e-8,
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"_comment": "that's all"
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},
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"loss_dict": {
@@ -100,25 +83,20 @@
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"data_dict": {
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"H10C5N2O": {
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"training_data": {
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"systems": [
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"../data/H10C5N2O/"
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],
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"systems": ["../data/H10C5N2O/"],
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"batch_size": 1,
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"_comment": "that's all"
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}
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},
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"H8C4N2O": {
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"training_data": {
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"systems": [
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"../data/H8C4N2O/"
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],
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"systems": ["../data/H8C4N2O/"],
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"batch_size": 1,
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"_comment": "that's all"
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}
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}
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},
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"numb_steps": 1,
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"warmup_steps": 0,
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"gradient_max_norm": 5.0,
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"seed": 10,
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"disp_file": "lcurve.out",

‎examples/hessian/single_task/input.json‎

Lines changed: 6 additions & 24 deletions
Original file line numberDiff line numberDiff line change
@@ -1,24 +1,15 @@
11
{
22
"_comment": "that's all",
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"model": {
4-
"type_map": [
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"C",
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"H",
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"N",
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"O"
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],
4+
"type_map": ["C", "H", "N", "O"],
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"descriptor": {
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"type": "dpa2",
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"repinit": {
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"tebd_dim": 8,
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"rcut": 6.0,
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"rcut_smth": 0.5,
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"nsel": 120,
17-
"neuron": [
18-
25,
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50,
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100
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],
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"neuron": [25, 50, 100],
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"axis_neuron": 12,
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"activation_function": "tanh",
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"three_body_sel": 48,
@@ -57,11 +48,7 @@
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"add_tebd_to_repinit_out": 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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"neuron": [240, 240, 240],
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"resnet_dt": true,
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"precision": "float64",
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"seed": 1,
@@ -73,7 +60,7 @@
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"type": "exp",
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"decay_steps": 5000,
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"start_lr": 0.001,
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"stop_lr": 3.51e-08,
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"stop_lr": 3.51e-8,
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"_comment": "that's all"
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},
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"loss": {
@@ -91,21 +78,16 @@
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"training": {
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"stat_file": "./hess.hdf5",
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"training_data": {
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"systems": [
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"../data/H8C4N2O"
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],
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"systems": ["../data/H8C4N2O"],
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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/H10C5N2O"
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],
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"systems": ["../data/H10C5N2O"],
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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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"warmup_steps": 0,
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"gradient_max_norm": 5.0,
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"seed": 10,
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"disp_file": "lcurve.out",

‎examples/property/train/input_torch.json‎

Lines changed: 7 additions & 28 deletions
Original file line numberDiff line numberDiff line change
@@ -1,22 +1,13 @@
11
{
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"_comment": "that's all",
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"model": {
4-
"type_map": [
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"H",
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"C",
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"N",
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"O"
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],
4+
"type_map": ["H", "C", "N", "O"],
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"descriptor": {
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"type": "dpa1",
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"sel": 120,
138
"rcut_smth": 0.5,
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"rcut": 6.0,
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"neuron": [
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25,
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50,
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100
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],
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"neuron": [25, 50, 100],
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"tebd_dim": 8,
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"axis_neuron": 16,
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"type_one_side": true,
@@ -34,11 +25,7 @@
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"intensive": true,
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"task_dim": 3,
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"property_name": "band_prop",
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"neuron": [
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240,
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240
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],
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"neuron": [240, 240, 240],
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"resnet_dt": true,
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"seed": 1,
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"_comment": " that's all"
@@ -49,36 +36,28 @@
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"type": "exp",
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"decay_steps": 5000,
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"start_lr": 0.0002,
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"stop_lr": 3.51e-08,
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"stop_lr": 3.51e-8,
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"_comment": "that's all"
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},
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"loss": {
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"type": "property",
57-
"metric": [
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"mae"
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],
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"metric": ["mae"],
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"loss_func": "smooth_mae",
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"beta": 1.0,
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"_comment": " that's all"
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},
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"training": {
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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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],
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"systems": ["../data/data_0", "../data/data_1"],
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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_2"
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],
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"systems": ["../data/data_2"],
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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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"warmup_steps": 0,
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"gradient_max_norm": 5.0,
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"seed": 10,
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"disp_file": "lcurve.out",

‎examples/water/dpa2/input_torch_compressible.json‎

Lines changed: 6 additions & 24 deletions
Original file line numberDiff line numberDiff line change
@@ -1,22 +1,15 @@
11
{
22
"_comment": "that's all",
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"model": {
4-
"type_map": [
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"O",
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"H"
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],
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"type_map": ["O", "H"],
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"descriptor": {
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"type": "dpa2",
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"repinit": {
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"tebd_dim": 8,
129
"rcut": 6.0,
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"rcut_smth": 0.5,
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"nsel": 120,
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"neuron": [
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25,
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50,
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100
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],
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"neuron": [25, 50, 100],
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"axis_neuron": 12,
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"activation_function": "tanh",
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"three_body_sel": 48,
@@ -57,11 +50,7 @@
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"seed": 1
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},
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"fitting_net": {
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"neuron": [
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],
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"neuron": [240, 240, 240],
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"resnet_dt": true,
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"precision": "float64",
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"seed": 1,
@@ -73,7 +62,7 @@
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"type": "exp",
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"decay_steps": 5000,
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"start_lr": 0.001,
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"stop_lr": 3.51e-08,
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"stop_lr": 3.51e-8,
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"_comment": "that's all"
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},
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"loss": {
@@ -89,23 +78,16 @@
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"training": {
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"stat_file": "./dpa2.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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"systems": ["../data/data_0", "../data/data_1", "../data/data_2"],
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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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"systems": ["../data/data_3"],
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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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"warmup_steps": 0,
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"gradient_max_norm": 5.0,
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"seed": 10,
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"disp_file": "lcurve.out",

‎examples/water/dpa2/input_torch_large.json‎

Lines changed: 6 additions & 24 deletions
Original file line numberDiff line numberDiff line change
@@ -1,22 +1,15 @@
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{
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"_comment": "that's all",
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"model": {
4-
"type_map": [
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"O",
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"H"
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],
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"type_map": ["O", "H"],
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"descriptor": {
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"type": "dpa2",
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"repinit": {
118
"tebd_dim": 8,
129
"rcut": 6.0,
1310
"rcut_smth": 0.5,
1411
"nsel": 120,
15-
"neuron": [
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25,
17-
50,
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100
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],
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"neuron": [25, 50, 100],
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"axis_neuron": 12,
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"activation_function": "tanh",
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"three_body_sel": 48,
@@ -56,11 +49,7 @@
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"seed": 1
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},
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"fitting_net": {
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"neuron": [
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],
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"neuron": [240, 240, 240],
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"resnet_dt": true,
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"precision": "float64",
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"seed": 1,
@@ -72,7 +61,7 @@
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"type": "exp",
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"decay_steps": 5000,
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"start_lr": 0.001,
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"stop_lr": 3.51e-08,
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"stop_lr": 3.51e-8,
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"_comment": "that's all"
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},
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"loss": {
@@ -88,23 +77,16 @@
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"training": {
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"stat_file": "./dpa2.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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"systems": ["../data/data_0", "../data/data_1", "../data/data_2"],
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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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"systems": ["../data/data_3"],
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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,
107-
"warmup_steps": 0,
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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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