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* update inputs for example/silicon * update checkpoint * update chekcpoints * replace invalid checkpoint link * update notebook
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,101 @@ | ||
| { | ||
| "common_options": { | ||
| "basis": { | ||
| "Si": [ | ||
| "3s", | ||
| "3p", | ||
| "d*" | ||
| ] | ||
| }, | ||
| "device": "cpu", | ||
| "dtype": "float32", | ||
| "overlap": false, | ||
| "seed": 3982377700 | ||
| }, | ||
| "train_options": { | ||
| "num_epoch": 1500, | ||
| "batch_size": 1, | ||
| "optimizer": { | ||
| "lr": 0.001, | ||
| "type": "Adam", | ||
| "betas": [ | ||
| 0.9, | ||
| 0.999 | ||
| ], | ||
| "eps": 1e-08, | ||
| "weight_decay": 0, | ||
| "amsgrad": false | ||
| }, | ||
| "lr_scheduler": { | ||
| "type": "exp", | ||
| "gamma": 0.999 | ||
| }, | ||
| "loss_options": { | ||
| "train": { | ||
| "method": "eigvals", | ||
| "diff_on": false, | ||
| "eout_weight": 0.01, | ||
| "diff_weight": 0.01 | ||
| } | ||
| }, | ||
| "save_freq": 500, | ||
| "validation_freq": 10, | ||
| "display_freq": 100, | ||
| "ref_batch_size": 1, | ||
| "val_batch_size": 1, | ||
| "max_ckpt": 4 | ||
| }, | ||
| "model_options": { | ||
| "embedding": { | ||
| "method": "se2", | ||
| "rs": 2.5, | ||
| "rc": 5.0, | ||
| "radial_net": { | ||
| "neurons": [ | ||
| 10, | ||
| 20, | ||
| 30 | ||
| ], | ||
| "activation": "tanh", | ||
| "if_batch_normalized": false | ||
| }, | ||
| "n_axis": null | ||
| }, | ||
| "prediction": { | ||
| "method": "sktb", | ||
| "neurons": [ | ||
| 16, | ||
| 16, | ||
| 16 | ||
| ], | ||
| "activation": "tanh", | ||
| "if_batch_normalized": false | ||
| }, | ||
| "nnsk": { | ||
| "onsite": { | ||
| "method": "strain", | ||
| "rs": 2.5, | ||
| "w": 0.3 | ||
| }, | ||
| "hopping": { | ||
| "method": "powerlaw", | ||
| "rs": 5.0, | ||
| "w": 0.1 | ||
| }, | ||
| "freeze": true, | ||
| "std": 0.01, | ||
| "push": false | ||
| } | ||
| }, | ||
| "data_options": { | ||
| "train": { | ||
| "root": "./data/", | ||
| "prefix": "kpath_spk", | ||
| "get_eigenvalues": true, | ||
| "type": "DefaultDataset", | ||
| "get_Hamiltonian": false, | ||
| "get_overlap": false, | ||
| "get_DM": false | ||
| } | ||
| } | ||
| } |
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