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ACEsuit / mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
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add config file #355

Closed alinelena closed 3 months ago

alinelena commented 3 months ago

replaces argparse with configargparse to allow reading cli params from a yaml file. now usage can be

mace_run_train  --name="MACE_model"     --valid_fraction=0.05  --model="MACE" --hidden_irreps='128x0e + 128x1o'  --r_max=5.0   --batch_size=10  --ema  --ema_decay=0.99  --amsgrad --restart_latest --config mace.yaml

with mace.yaml

name: nacl
seed: 2024
train_file: train.xyz
swa: yes
start_swa: 1200
max_num_epochs: 1500
device: cpu
test_file: test.xyz
E0s:
  41: -1029.2809654211628
  38: -1484.1187695035828
  8: -2042.0330099956639
config_type_weights:
  Default: 1.0
ilyes319 commented 3 months ago

Closing merged from another PR 31f2783f1e9069c0f40425cc2847189682668bfb due to conflicts.