Question about how to evaluate a trained model

[huishan-cen]

Hi, I recently started trying this repo and found it really cool! I have managed to run the example in examples/example_scripts/train_model/ on some data and would like to use the final model to evaluate some other molecules. I know that the neuralxc sc ... command can do the testing if I provide a testing.traj. However, I'd like to use the neuralxc eval ... command so I that I don't have to re-train the same model. The --hdf5 argument requires the path to hdf5 file, baseline data, reference data. I assume the last one refers to a testing.traj like the one used with neuralxc sc ... in the example. However, I not sure what the first two files refer to and how to get them and couldn't find an example in the repo. Could you please give some advice or examples?

Moreover, I'm wondering how to set n_max and l_max as mentioned in the paper. I can't seem to find these options in the hyperparameters.json or the basis.json file.