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- .gitattributes +8 -0
- prop_pred/alignn/band_gap/Atest_data_data_range +2 -0
- prop_pred/alignn/band_gap/Atrain_data_data_range +2 -0
- prop_pred/alignn/band_gap/Aval_data_data_range +2 -0
- prop_pred/alignn/band_gap/Test_results.json +0 -0
- prop_pred/alignn/band_gap/Train_results.json +0 -0
- prop_pred/alignn/band_gap/Val_results.json +0 -0
- prop_pred/alignn/band_gap/best_model.pt +3 -0
- prop_pred/alignn/band_gap/config.json +86 -0
- prop_pred/alignn/band_gap/history_train.json +1 -0
- prop_pred/alignn/band_gap/history_val.json +1 -0
- prop_pred/alignn/band_gap/ids_train_val_test.json +0 -0
- prop_pred/alignn/band_gap/mad +3 -0
- prop_pred/alignn/band_gap/test.jpg +3 -0
- prop_pred/alignn/bulk_modulus_voigt/Atest_data_data_range +2 -0
- prop_pred/alignn/bulk_modulus_voigt/Atrain_data_data_range +2 -0
- prop_pred/alignn/bulk_modulus_voigt/Aval_data_data_range +2 -0
- prop_pred/alignn/bulk_modulus_voigt/Test_results.json +0 -0
- prop_pred/alignn/bulk_modulus_voigt/Train_results.json +0 -0
- prop_pred/alignn/bulk_modulus_voigt/Val_results.json +1 -0
- prop_pred/alignn/bulk_modulus_voigt/best_model.pt +3 -0
- prop_pred/alignn/bulk_modulus_voigt/config.json +86 -0
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- prop_pred/alignn/bulk_modulus_voigt/mad +3 -0
- prop_pred/alignn/bulk_modulus_voigt/test.jpg +3 -0
- prop_pred/alignn/piezoelectric_modulus/Atest_data_data_range +2 -0
- prop_pred/alignn/piezoelectric_modulus/Atrain_data_data_range +2 -0
- prop_pred/alignn/piezoelectric_modulus/Aval_data_data_range +2 -0
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- prop_pred/alignn/piezoelectric_modulus/Val_results.json +1 -0
- prop_pred/alignn/piezoelectric_modulus/best_model.pt +3 -0
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- prop_pred/alignn/piezoelectric_modulus/history_train.json +1 -0
- prop_pred/alignn/piezoelectric_modulus/history_val.json +1 -0
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- prop_pred/alignn/piezoelectric_modulus/mad +3 -0
- prop_pred/alignn/piezoelectric_modulus/test.jpg +3 -0
- prop_pred/alignn/shear_modulus_voigt/Atest_data_data_range +2 -0
- prop_pred/alignn/shear_modulus_voigt/Atrain_data_data_range +2 -0
- prop_pred/alignn/shear_modulus_voigt/Aval_data_data_range +2 -0
- prop_pred/alignn/shear_modulus_voigt/Test_results.json +0 -0
- prop_pred/alignn/shear_modulus_voigt/Train_results.json +0 -0
- prop_pred/alignn/shear_modulus_voigt/Val_results.json +1 -0
- prop_pred/alignn/shear_modulus_voigt/best_model.pt +3 -0
- prop_pred/alignn/shear_modulus_voigt/config.json +86 -0
- prop_pred/alignn/shear_modulus_voigt/history_train.json +1 -0
- prop_pred/alignn/shear_modulus_voigt/history_val.json +1 -0
.gitattributes
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prop_pred/alignn/band_gap/history_val.json
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prop_pred/alignn/bulk_modulus_voigt/best_model.pt
ADDED
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prop_pred/alignn/bulk_modulus_voigt/config.json
ADDED
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{
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"filename": "A",
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| 25 |
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|
| 48 |
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"model": {
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| 49 |
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"name": "alignn_atomwise",
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| 50 |
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"force_mult_natoms": false,
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}
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}
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prop_pred/alignn/bulk_modulus_voigt/history_train.json
ADDED
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@@ -0,0 +1 @@
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prop_pred/alignn/bulk_modulus_voigt/history_val.json
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prop_pred/alignn/piezoelectric_modulus/best_model.pt
ADDED
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prop_pred/alignn/piezoelectric_modulus/config.json
ADDED
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{
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"model": {
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prop_pred/alignn/piezoelectric_modulus/history_train.json
ADDED
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prop_pred/alignn/piezoelectric_modulus/history_val.json
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|
prop_pred/alignn/piezoelectric_modulus/ids_train_val_test.json
ADDED
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@@ -0,0 +1 @@
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+
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prop_pred/alignn/piezoelectric_modulus/test.jpg
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prop_pred/alignn/shear_modulus_voigt/Atest_data_data_range
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prop_pred/alignn/shear_modulus_voigt/Atrain_data_data_range
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prop_pred/alignn/shear_modulus_voigt/Test_results.json
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prop_pred/alignn/shear_modulus_voigt/Train_results.json
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prop_pred/alignn/shear_modulus_voigt/best_model.pt
ADDED
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version https://git-lfs.github.com/spec/v1
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prop_pred/alignn/shear_modulus_voigt/config.json
ADDED
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{
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| 6 |
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"neighbor_strategy": "k-nearest",
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"epochs": 200,
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| 19 |
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"batch_size": 32,
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| 20 |
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| 21 |
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| 22 |
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"filename": "A",
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| 23 |
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| 24 |
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"criterion": "mse",
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| 25 |
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| 26 |
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"scheduler": "onecycle",
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| 27 |
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"pin_memory": false,
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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"progress": true,
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| 33 |
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| 43 |
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|
| 46 |
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"output_dir": "train_log",
|
| 47 |
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"use_lmdb": true,
|
| 48 |
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"model": {
|
| 49 |
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"name": "alignn_atomwise",
|
| 50 |
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|
| 51 |
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| 64 |
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"atomwise_weight": 0.0,
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| 65 |
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"link": "identity",
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| 66 |
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"zero_inflated": false,
|
| 67 |
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"classification": false,
|
| 68 |
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"force_mult_natoms": false,
|
| 69 |
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"energy_mult_natoms": false,
|
| 70 |
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"include_pos_deriv": false,
|
| 71 |
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"use_cutoff_function": false,
|
| 72 |
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"inner_cutoff": 3.0,
|
| 73 |
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"stress_multiplier": 1.0,
|
| 74 |
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"add_reverse_forces": true,
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| 75 |
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"lg_on_fly": true,
|
| 76 |
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"batch_stress": true,
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| 77 |
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"multiply_cutoff": false,
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| 78 |
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"use_penalty": true,
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"exponent": 5,
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| 85 |
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}
|
| 86 |
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}
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prop_pred/alignn/shear_modulus_voigt/history_train.json
ADDED
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@@ -0,0 +1 @@
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prop_pred/alignn/shear_modulus_voigt/history_val.json
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