Help to create atomic dipole model

[karvs25]

Hi,

I am very new to DLPR models. I am trying to create a DPLR model for simple H2O molecules. I will explain the procedure I followed, and I have been facing a very high value of RMSE during training. I dont know what I am doing wrong.

1. I created 1200 structures using random perturbation of atoms and cell sizes not greater than 0.1 and 0.03, respectively. Then I did wannierization and collected the wannier centre for all the atoms.

2. I used the formula mentioned in the DLPR paper (https://arxiv.org/abs/2112.13327) to convert the Wannier centres to atomic dipoles. (I attached the code here)
   wc_dipole.py

3. Then I created all the necessary data required to train a model. (energy.raw, box.raw, forces.raw, coord.raw and etc)

4. Then I ran deepmd to train these data.
   input.json

5. I am getting an RMSE minimum of 0.3.
   lcurve.txt

6. And the following is the standard output file.
   out.txt

I dont know at which point I am making mistake. I have tried it with the 800 dataset and now with the 1200 dataset, but I get the same result. The RMSE is not improving. Could you please help me find a suitable model for these systems?

Best
Suresh