michaelmacisaac

Results 8 comments of michaelmacisaac

How to write the SiC trained model to a KIM model in your example?

Good morning @mjwen , You mentioned you are working on a more general way to interface Pytorch NN models with KIM, does this include the ability to develop one model...

How to write the SiC trained model to a KIM model in your example?

@ipcamit Thanks! To clarify will this include functionality that will allow one model to be trained for multiple species?

How to write the SiC trained model to a KIM model in your example?

@ipcamit Thanks for the help and the inclusion of your code.

How to write the SiC trained model to a KIM model in your example?

> Yes, you can still do model_si.write_kim_model() and model_c.write_kim_model(). This will generate two KIM models. But unfortunately, the current KIM [NN model](https://openkim.org/id/DUNN__MD_292677547454_000) does not support multiple species, which means they...

Issue with .create() method when recreating SiC NN example

@mjwen Thank you for the prompt reply! I will try and create a smaller batch of fingerprints like you suggested! I am wanting to develop SiC potentials (a potential for...

Issue with .create() method when recreating SiC NN example

@mjwen Thanks for that tip! I understand how one would compare model performance for a single element system, but I am unsure how to evaluate potentials performance for multielement systems...

Issue with .create() method when recreating SiC NN example

Hi @mjwen Thank you for the tips! I will use the provided script and modify it to include multiple species/models. Thank you for modifying the "CalculatorTorchSeparateSpecies", I look forward to...

Issue with .create() method when recreating SiC NN example

Hi @mjwen I am wondering what the specific output of the loss function is? I have been looking at loss.py and it appears that the epoch_loss reported is not in...