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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,80 @@ | ||
| Ge Sb Te | ||
| 1.0000000000000000 | ||
| 13.7061250169999997 0.0000000000000000 0.0000000000000000 | ||
| 0.0159238870000000 13.7628341190000008 0.0000000000000000 | ||
| 0.0092754290000000 0.0359938740000000 12.2117048639999997 | ||
| Ge Sb Te | ||
| 16 16 40 | ||
| Cartesian | ||
| 1.0579000000000001 10.9052000000000007 6.3028899999999997 | ||
| 2.8217099999999999 8.6690799999999992 3.1506799999999999 | ||
| 4.1456799999999996 5.6392400000000000 6.1184700000000003 | ||
| 8.3444500000000001 11.2146000000000008 9.2102599999999999 | ||
| 6.5701900000000002 0.0600700000000000 0.1336800000000000 | ||
| 9.4380699999999997 8.1744699999999995 0.0829100000000000 | ||
| 5.5602799999999997 9.5192899999999998 12.1411999999999995 | ||
| 4.1591100000000001 12.6028000000000002 2.9408200000000000 | ||
| 6.9668000000000001 7.1333399999999996 9.1504600000000007 | ||
| 9.6947600000000005 1.4332000000000000 2.9788100000000002 | ||
| 8.3469899999999999 4.0101199999999997 0.0848800000000000 | ||
| 0.2599600000000000 7.0544599999999997 6.2087300000000001 | ||
| 2.8804599999999998 1.0891400000000000 12.1899999999999995 | ||
| 0.0628200000000000 0.1691900000000000 9.1133100000000002 | ||
| 1.3370400000000000 10.7849000000000004 0.0284000000000000 | ||
| 0.2182500000000000 6.7756100000000004 12.1729500000000002 | ||
| 2.9676200000000001 8.6764799999999997 9.2502099999999992 | ||
| 12.4329000000000001 9.5108300000000003 3.1132900000000001 | ||
| 11.0197000000000003 5.9331399999999999 9.1433599999999995 | ||
| 12.6038800000000002 2.8270499999999998 12.2038700000000002 | ||
| 8.2067499999999995 4.0907400000000003 6.0693999999999999 | ||
| 6.7169800000000004 13.5167999999999999 6.2059199999999999 | ||
| 8.3939199999999996 11.1564999999999994 3.3222700000000001 | ||
| 11.2013800000000003 12.3016900000000007 12.1462800000000009 | ||
| 1.4839700000000000 4.2785200000000003 9.0959599999999998 | ||
| 2.5734900000000001 1.0617300000000001 6.1101500000000000 | ||
| 5.1452900000000001 2.9491200000000002 3.1146799999999999 | ||
| 12.3965999999999994 2.8713500000000001 6.0495500000000000 | ||
| 6.6877100000000000 6.9269499999999997 3.1640600000000001 | ||
| 11.0936000000000003 5.6106199999999999 3.1155800000000000 | ||
| 5.3927699999999996 3.0695399999999999 9.1827799999999993 | ||
| 9.5255700000000001 1.2229300000000001 9.1755999999999993 | ||
| 0.1470600000000000 13.7796000000000003 12.1364000000000001 | ||
| 5.4669499999999998 2.6004900000000002 0.0421000000000000 | ||
| 2.7107399999999999 8.2286699999999993 0.0027200000000000 | ||
| 10.9070000000000000 5.5350900000000003 12.2064000000000004 | ||
| 8.2040900000000008 10.9611000000000001 12.0976999999999997 | ||
| 6.8553800000000003 13.7461000000000002 3.0527500000000001 | ||
| 3.9415300000000002 5.5165699999999998 3.0682999999999998 | ||
| 1.3955800000000000 10.9883000000000006 3.0453700000000001 | ||
| 12.2812999999999999 2.6987800000000002 3.0291000000000001 | ||
| 9.6399699999999999 8.2156000000000002 3.0602100000000001 | ||
| 2.7580600000000000 1.3589899999999999 2.9449100000000001 | ||
| 0.1241900000000000 6.7828799999999996 2.9286900000000000 | ||
| 8.1751600000000000 4.0924399999999999 2.9224600000000001 | ||
| 5.4222000000000001 9.6893200000000004 2.9831400000000001 | ||
| 11.0243000000000002 12.4407999999999994 3.1584500000000002 | ||
| 1.3926400000000001 4.1982999999999997 0.0335100000000000 | ||
| 9.5653400000000008 1.3302099999999999 12.1966400000000004 | ||
| 6.9146299999999998 6.9132300000000004 12.1861999999999995 | ||
| 4.1290199999999997 12.3767899999999997 12.1783599999999996 | ||
| 12.4237000000000002 9.6865400000000008 12.1105000000000000 | ||
| 0.0217700000000000 13.6105000000000000 6.0993199999999996 | ||
| 5.4461599999999999 2.8081999999999998 6.1342499999999998 | ||
| 2.7716099999999999 8.3138400000000008 6.0939300000000003 | ||
| 10.9763999999999999 5.4540800000000003 6.0534900000000000 | ||
| 8.1761999999999997 11.0096000000000007 6.1714700000000002 | ||
| 6.8385600000000002 13.6946999999999992 9.2091700000000003 | ||
| 4.1237700000000004 5.5808000000000000 9.0835500000000007 | ||
| 1.2897700000000001 11.0152999999999999 9.0827600000000004 | ||
| 12.4219000000000008 2.7123300000000001 9.1023999999999994 | ||
| 9.4724500000000003 8.3502600000000005 9.1456199999999992 | ||
| 2.6740800000000000 1.3446000000000000 9.1889800000000008 | ||
| 13.7163000000000004 6.9467600000000003 9.0772700000000004 | ||
| 8.2116600000000002 4.2147800000000002 9.2168500000000009 | ||
| 5.6190499999999997 9.7685700000000004 9.0871899999999997 | ||
| 10.9774999999999991 12.3000000000000007 9.1413899999999995 | ||
| 1.3637400000000000 4.2055400000000001 6.0343499999999999 | ||
| 9.5835000000000008 1.3665400000000001 5.9890699999999999 | ||
| 6.7434799999999999 6.8769099999999996 6.2008200000000002 | ||
| 3.9946500000000000 12.2988000000000000 6.0395899999999996 | ||
| 12.4354999999999993 9.5063099999999991 6.0930799999999996 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,75 @@ | ||
| atom_types: | ||
| - Ge | ||
| - Sb | ||
| - Te | ||
| generate_features: true | ||
| preprocess: true | ||
| train_model: true | ||
| neural_network: | ||
| pca: true | ||
| pca_whiten: true | ||
| # dropout: 0.5 | ||
| weight_initializer: | ||
| type: he normal | ||
| save_criteria: [] | ||
| batch_size: 20 | ||
| continue: false | ||
| double_precision: true | ||
| energy_coeff: 1.0 | ||
| force_coeff: 0.1 | ||
| # normal_stress_coeff: 0.000001 | ||
| # shear_stress_coeff: 0.000001 | ||
| full_batch: false | ||
| cache: false | ||
| learning_rate: 0.0001 | ||
| # decay_rate: 0.95 | ||
| # decay_steps: 10000 | ||
| # learning_rate: 0.01 | ||
| # staircase: true | ||
| loss_scale: 1.0 | ||
| acti_func: tanh | ||
| method: Adam | ||
| nodes: 30-30 | ||
| optimizer: {} | ||
| print_structure_rmse: true | ||
| regularization: | ||
| type: l2 | ||
| params: | ||
| coeff: 1.0e-8 | ||
| save_interval: 200 | ||
| show_interval: 200 | ||
| test: false | ||
| total_iteration: 100000 | ||
| train: true | ||
| use_force: true | ||
| use_stress: true | ||
| intra_op_parallelism_threads: 20 | ||
| inter_op_parallelism_threads: 2 | ||
| symmetry_function: | ||
| # atomic_weights: | ||
| # type: gdf | ||
| # params: | ||
| # sigma: 0.07 | ||
| # weight_modifier: | ||
| # type: modified sigmoid | ||
| # params: | ||
| # Sb: | ||
| # b: 1.0 | ||
| # c: 100.0 | ||
| # Te: | ||
| # b: 1.0 | ||
| # c: 150.0 | ||
| compress_outcar: true | ||
| data_per_tfrecord: 6000 | ||
| num_parallel_calls: 40 | ||
| params: | ||
| Ge: params_Ge | ||
| Sb: params_Sb | ||
| Te: params_Te | ||
| remain_pickle: true | ||
| valid_rate: 0.1 | ||
| # scale_type: uniform gas | ||
| # scale_rho: | ||
| # Ag: 0.0367 | ||
| # Au: 0.0285 | ||
| # F: 0.06 |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,132 @@ | ||
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| 4 2 2 6.0 0.089277 2.0 1.0 | ||
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| 4 3 3 6.0 0.000357 1.0 1.0 | ||
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| 4 3 3 6.0 0.089277 1.0 1.0 | ||
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| 4 3 3 6.0 0.089277 2.0 1.0 | ||
| 4 3 3 6.0 0.000357 4.0 1.0 | ||
| 4 3 3 6.0 0.028569 4.0 1.0 | ||
| 4 3 3 6.0 0.089277 4.0 1.0 |
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