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  1. .gitattributes +17 -0
  2. ads_0_length_2000/ALLEGRO/results/adsorption/best_model.pth +3 -0
  3. ads_0_length_2000/ALLEGRO/results/adsorption/last_model.pth +3 -0
  4. ads_0_length_2000/ALLEGRO/results/adsorption/trainer.pth +3 -0
  5. ads_0_length_2000/ALLEGRO/results/processed_dataset_755a510232d188b82abbf54786272f77fa69b204/pre_filter.pt +3 -0
  6. ads_0_length_2000/ALLEGRO/results/processed_dataset_755a510232d188b82abbf54786272f77fa69b204/pre_transform.pt +3 -0
  7. ads_0_length_2000/MACE/MACE_model.model +3 -0
  8. ads_0_length_2000/MACE/MACE_model_compiled.model +3 -0
  9. ads_0_length_2000/MACE/MACE_model_stagetwo.model +3 -0
  10. ads_0_length_2000/MACE/MACE_model_stagetwo_compiled.model +3 -0
  11. ads_0_length_2000/MACE/checkpoints/MACE_model_run-123.model +3 -0
  12. ads_0_length_2000/MACE/checkpoints/MACE_model_run-123_epoch-0.pt +3 -0
  13. ads_0_length_2000/MACE/checkpoints/MACE_model_run-123_epoch-375_swa.pt +3 -0
  14. ads_0_length_2000/MACE/checkpoints/MACE_model_run-123_stagetwo.model +3 -0
  15. ads_0_length_2000/NEQUIP/results/adsorption/best_model.pth +3 -0
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  23. ads_0_length_2000/testset.xyz +3 -0
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  25. ads_0_length_8000/NEQUIP/results/processed_dataset_755a510232d188b82abbf54786272f77fa69b204/data.pth +3 -0
  26. ads_16_length_6000/ALLEGRO/results/adsorption/best_model.pth +3 -0
  27. ads_16_length_6000/ALLEGRO/results/adsorption/last_model.pth +3 -0
  28. ads_16_length_6000/ALLEGRO/results/adsorption/metrics_batch_train.csv +3 -0
  29. ads_16_length_6000/ALLEGRO/results/adsorption/trainer.pth +3 -0
  30. ads_16_length_6000/ALLEGRO/results/processed_dataset_755a510232d188b82abbf54786272f77fa69b204/pre_filter.pt +3 -0
  31. ads_16_length_6000/ALLEGRO/results/processed_dataset_755a510232d188b82abbf54786272f77fa69b204/pre_transform.pt +3 -0
  32. ads_16_length_6000/ALLEGRO/results/processed_dataset_d146e714f50ba36670243578e79f5a5a7b878205/pre_filter.pt +3 -0
  33. ads_16_length_6000/ALLEGRO/results/processed_dataset_d146e714f50ba36670243578e79f5a5a7b878205/pre_transform.pt +3 -0
  34. ads_16_length_6000/MACE/checkpoints/MACE_model_run-123.model +3 -0
  35. ads_16_length_6000/MACE/checkpoints/MACE_model_run-123_stagetwo.model +3 -0
  36. ads_16_length_6000/MACE/results/MACE_model_run-123_train.txt +3 -0
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  48. ads_16_length_8000/MACE/MACE_model.model +3 -0
  49. ads_16_length_8000/MACE/MACE_model_compiled.model +3 -0
  50. ads_16_length_8000/MACE/MACE_model_stagetwo.model +3 -0
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