From 3dc2b90307cbc7e22966edb90d760b581d454865 Mon Sep 17 00:00:00 2001 From: RaulPPealez Date: Fri, 28 Jun 2024 09:26:02 +0200 Subject: [PATCH] Add MACEOFF example --- examples/TensorNet-MACEOFF.yaml | 59 +++++++++++++++++++++++++++++++++ 1 file changed, 59 insertions(+) create mode 100644 examples/TensorNet-MACEOFF.yaml diff --git a/examples/TensorNet-MACEOFF.yaml b/examples/TensorNet-MACEOFF.yaml new file mode 100644 index 00000000..426434f4 --- /dev/null +++ b/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