Training hybrid deepmd - LJ/Buckingham

[hoba87]

I am seeing this question #2395 and I am wondering if it is possible to train a hybrid deepmd model which is combined with a LJ or Buckingham model and if yes how to do it?

[njzjz]

In the case #2395, a correction model should be trained that corrects the energy from L-J to DFT.

$$E^*=E_{\text{DFT}}-E_{\text{LJ}}$$

[hoba87]

The forces and the virial are also substracted. Ok I have to check if there are large deviation for some structures.

[hoba87]

Also with removing the structures with largest deviation, the loss looks the same for me.

[njzjz]

Do you use the correct unit? What is the largest L-J energy and force?

[hoba87]

Ah, ok I have used the incorrect unit for the virial (bar instead of eV). The energy is shifted by ~3000eV and forces are about one magnitude larger than DFT, but should be correct units.
Not sure if the training is successful (still running), however at least the loss is in the range of 10^0 - 10^1 now.

[hoba87]

In principle it is working now, however the results are not very good. Thank you for support.