Dale comments

Repositories
Issues
Comments

Results 2 comments of


                                            Dale

Subject: Issue with ase_interface.py in SchNetPack and Atomref-based Model Predictions

I check my model is print(model.do_postprocessing) ...: print(model.postprocessors) True ModuleList( (0): CastTo64() (1): AddOffsets() )

Subject: Issue with ase_interface.py in SchNetPack and Atomref-based Model Predictions

I used the same of settting for RemoveOffsets and AddOffsets as my training script: ``` data = spk.data.AtomsDataModule( datapath=DATABASE_PATH, batch_size=BATCH_SIZE_PER_GPU, num_train=num_train_actual, # Use calculated number num_val=num_val_actual, # Use calculated number...