gemnet-dT.yml

includes:
- configs/s2ef/all/base.yml

model:
  name: gemnet_t
  num_spherical: 7
  num_radial: 128
  num_blocks: 3
  emb_size_atom: 512
  emb_size_edge: 512
  emb_size_trip: 64
  emb_size_rbf: 16
  emb_size_cbf: 16
  emb_size_bil_trip: 64
  num_before_skip: 1
  num_after_skip: 2
  num_concat: 1
  num_atom: 3
  cutoff: 6.0
  max_neighbors: 50
  rbf:
    name: gaussian
  envelope:
    name: polynomial
    exponent: 5
  cbf:
    name: spherical_harmonics
  extensive: True
  otf_graph: False
  output_init: HeOrthogonal
  activation: silu
  scale_file: configs/s2ef/all/gemnet/scaling_factors/gemnet-dT.json

  regress_forces: True
  direct_forces: True

optim:
  batch_size: 32
  eval_batch_size: 32
  eval_every: 5000
  num_workers: 2
  lr_initial: 5.e-4
  optimizer: AdamW
  optimizer_params: {"amsgrad": True}
  scheduler: ReduceLROnPlateau
  mode: min
  factor: 0.8
  patience: 3
  max_epochs: 80
  force_coefficient: 100
  energy_coefficient: 1
  ema_decay: 0.999
  clip_grad_norm: 10