quartz/config_e3nn.yaml

model:
  precision: 64
  num_chem_elements: 2
  edge_cutoff: 4.5
  num_edge_rbf: 8
  num_edge_poly_cutoff: 6
  num_vel_rbf: 8
  vel_max: 0.035
  max_rotation_order: 2
  num_hidden_channels: 64
  num_mp_layers: 4
  edge_mlp_kwargs:
    n_neurons:
    - 64
    - 64
    - 64
    activation: silu
  vel_mlp_kwargs:
    n_neurons:
    - 64
    - 64
    - 64
    activation: silu
  nl_gate_kwargs:
    activation_scalars:
      o: tanh
      e: silu
    activation_gates:
      e: silu
  conserve_ang_mom: false
  o3_backend: e3nn
  net_lin_mom:
  - 0.0
  - 0.0
  - 0.0