Add MACEOFF example

examples/TensorNet-MACEOFF.yaml

@@ -0,0 +1,59 @@
+activation: silu
+aggr: add
+atom_filter: -1
+batch_size: 16
+coord_files: null
+cutoff_lower: 0.0
+cutoff_upper: 10.0
+dataset: MACEOFF
+dataset_arg:
+ max_gradient: 50.94
+dataset_root: ~/data
+derivative: true
+early_stopping_patience: 50
+ema_alpha_neg_dy: 1.0
+ema_alpha_y: 1.0
+embed_files: null
+embedding_dimension: 128
+energy_files: null
+equivariance_invariance_group: O(3)
+y_weight: 1.0
+force_files: null
+neg_dy_weight: 10.0
+gradient_clipping: 100.0
+inference_batch_size: 16
+load_model: null
+log_dir: logs/
+lr: 0.0001
+lr_factor: 0.5
+lr_min: 1.0e-08
+lr_patience: 5
+lr_warmup_steps: 500
+max_num_neighbors: 128
+max_z: 128
+model: tensornet
+ngpus: -1
+num_epochs: 500
+num_layers: 2
+num_nodes: 1
+num_rbf: 64
+num_workers: 4
+output_model: Scalar
+precision: 32
+prior_model: null
+rbf_type: expnorm
+redirect: false
+reduce_op: add
+save_interval: 10
+splits: null
+seed: 1
+standardize: false
+test_interval: 10
+test_size: null
+train_size: 0.8
+trainable_rbf: false
+val_size: 0.1
+weight_decay: 0.0
+box_vecs: null
+charge: false
+spin: false