| model: | |
| ff_block: | |
| - act: gelu | |
| out_mlp_dims: | |
| - 256 | |
| - 4 | |
| post_mlp_dims: | |
| - 256 | |
| - 256 | |
| - 1 | |
| pre_mlp_dims: | |
| - 256 | |
| - 256 | |
| - 3 | |
| tanh_output: 20.0 | |
| type: MMBondedConj | |
| - act: gelu | |
| out_mlp_dims: | |
| - 256 | |
| - 3 | |
| pre_mlp_dims: | |
| - 256 | |
| - 256 | |
| - 3 | |
| type: ChargeVolume | |
| - act: gelu | |
| charge14: 0.5 | |
| disp_damping_factor: 120.0 | |
| fix_li_alpha: 1.0e-06 | |
| ind14: 0.5 | |
| li_damp_clip: 0.2 | |
| out_mlp_dims: | |
| - 256 | |
| - 3 | |
| pol_damping_factor: 0.39 | |
| pre_mlp_dims: | |
| - 256 | |
| - 256 | |
| - 3 | |
| s12: 1.5 | |
| type: Exp6Pol | |
| vdw14: 0.5 | |
| graph_block: | |
| feature_layer: | |
| act: gelu | |
| atom_embedding_dim: 32 | |
| edge_mlp_dims: | |
| - 64 | |
| - 256 | |
| - 2 | |
| node_mlp_dims: | |
| - 64 | |
| - 256 | |
| - 2 | |
| gnn_layer: | |
| act: gelu | |
| at_channels: 16 | |
| ffn_dims: | |
| - 256 | |
| - 2 | |
| gnn_dims: | |
| - 256 | |
| - 256 | |
| - 4 | |
| gnn_type: EGT | |
| heads: 16 | |
| jk: cat |