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materialsvirtuallab / matgl

Graph deep learning library for materials
BSD 3-Clause "New" or "Revised" License
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[Question] M3GNet finetuning and MD #251

Closed jhkimmmmm closed 2 months ago

jhkimmmmm commented 2 months ago

Hello. I want to use finetuend M3GNet for molecular dynamics simulation.

So, I practiced the examples in https://matgl.ai/ site. I followed up this tutorials https://matgl.ai/tutorials%2FTraining%20a%20M3GNet%20Potential%20with%20PyTorch%20Lightning.html in google colab server. (I checked that the code working.)

After finetuning the model based on pretrained model (SiO), however, the MD simulation with the potential was not working. The error message is below..

image

How can I fix this problem..?

Thanks.

SmallBearC commented 2 months ago

I think you have saved a wrong model. You should save a potential model, but not a m3gnet model.

kenko911 commented 2 months ago

Hi @jhkimmmmm, the previous example just save the M3GNet class but not Potential class. Please follow the latest example for M3GNet potential training and it should work.