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M3RG-IITD / MDBENCHGNN

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ADD evaluation #1

Open utkarshp1161 opened 1 year ago

utkarshp1161 commented 1 year ago
  1. Nequip
  2. Allegro
  3. Mace
  4. Botnet
  5. Equiformer
  6. TorchMDnet - done
Vaibhav525 commented 1 year ago

Added MACE and BOTNet evaluation script eval_mae.py

Example command: python /home/civil/btech/ce1180169/MDBENCHGNN/mdbenchgnn/models/mace/scripts/eval_mae.py --configs="/home/civil/btech/ce1180169/MDBENCHGNN/example_mdbenchgnn/md17/aspirin/test/botnet.xyz" --model="/home/civil/btech/ce1180169/Output_mdbgnn/mace/md17/aspirin/MACE_model_500_aspirin.model" --output="output_dir_sl/mace/md17/aspirin/eval.txt" --device cuda --default_dtype float32

  1. Nequip
  2. Allegro
  3. Mace - done
  4. Botnet - done
  5. Equiformer 6.TorchMDnet - done