Model file consultation

[Li-Renzhe]

Thank you very much for developing the MACE model. As a user, I'm a little confused. For example, when I set seed=1, six model files are generated during training: MACE_MLPs.model, MACE_MLPs_compiled.model, MACE_MLPs_run-1.model, MACE_MLPs_run-1_stagetwo.model, MACE_MLPs_stagetwo.model, and MACE_MLPs_stagetwo_compiled.model. What are the differences between these models? Thank you for your response!

[ilyes319]

Hello,

The models that have "compiled" in the named are jit compiled and have meta data in them but should not be used for you.
The stage two model is the one after the second stage of training if you defined one. You should be using MACE_MLPS_stagetwo.model.

Best,
Ilyes

[sofia-goncalves]

Hello,

We recently ran a fine-tuning and evaluated both the stagetwo.model and the other .model file (which we assumed was stageone). When we plot the energy and force predictions vs labels, the plots seem to look identical, and have the same MAE/RMSE, suggesting the two model files are the same. Is it that MACE automatically saves the 'best' (ie. lowest loss) model ?

We're also wondering; is there a way to recreate a model from a saved checkpoint (.pt) file ?

Thank you!