I am trying to train the sGDML on glycine transition dataset. The model converges on force giving rmse ~ 0.45 but on energy it gives RMSE ~ 4 and doesnt even converge on increasing training points. I have also set the use_E flag to true but still same results.
I am trying to train the sGDML on glycine transition dataset. The model converges on force giving rmse ~ 0.45 but on energy it gives RMSE ~ 4 and doesnt even converge on increasing training points. I have also set the use_E flag to true but still same results.