Hyperparameters for benchmark on IAP dataset

materialsvirtuallab / m3gnet

Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.

BSD 3-Clause "New" or "Revised" License

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Closed lan496 closed 2 years ago

lan496 commented 2 years ago

I am trying to reproduce the results of "A Universal Graph Deep Learning Interatomic Potential for the Periodic Table." at my repository. Hyperparameters to train M3GNet on the MPF2021.2.8 dataset are shown in pretrained/MP-2021.2.8-EFS/m3gnet.json. Then, which hyperparameters should I choose to reproduce the benchmark on the IAP dataset (Table 1)?

chc273 commented 2 years ago

The parameters should be the same

lan496 commented 2 years ago

Thanks for your quick reply!