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Energy forces (ORNL#278)
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RylieWeaver committed Sep 25, 2024
1 parent 13fede2 commit 0b77348
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72 changes: 72 additions & 0 deletions examples/LennardJones/LJ.json
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{
"Verbosity": {
"level": 2
},
"Dataset": {
"name": "LJdataset",
"format": "XYZ",
"node_features": {
"name": ["atom_type"],
"dim": [1],
"column_index": [0]
},
"graph_features":{
"name": ["total_energy"],
"dim": [1],
"column_index": [0]
}
},
"NeuralNetwork": {
"Architecture": {
"periodic_boundary_conditions": true,
"model_type": "DimeNet",
"radius": 5.0,
"max_neighbours": 5,
"int_emb_size": 32,
"out_emb_size": 16,
"basis_emb_size": 8,
"num_before_skip": 1,
"num_after_skip": 1,
"envelope_exponent": 5,
"num_radial": 5,
"num_spherical": 2,
"hidden_dim": 20,
"num_conv_layers": 4,
"output_heads": {
"node": {
"num_headlayers": 2,
"dim_headlayers": [60,20],
"type": "mlp"
}
},
"task_weights": [1]
},
"Variables_of_interest": {
"input_node_features": [0],
"output_index": [
0
],
"type": [
"node"
],
"output_dim": [1],
"output_names": ["graph_energy"]
},
"Training": {
"num_epoch": 15,
"batch_size": 64,
"patience": 20,
"early_stopping": true,
"Optimizer": {
"type": "Adam",
"learning_rate": 0.005
},
"conv_checkpointing": false
}
},
"Visualization": {
"plot_init_solution": true,
"plot_hist_solution": true,
"create_plots": true
}
}
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