How to set "exclude type" in input.json

[zhao-w-en]

   Can I exclue atom types from a system when training dp model? Cause we think the calculated forces of an atom type maybe not accurate when we fixed them during AIMD. 
   I've read your annotation of "exclude type" in documentation but when I set "exclude type": ["C"], the program goes wrong.  

[njzjz]

[[1,2],[2,3]] means excluding forces between type 1 and type2, and between type2 and type3. Note that the role of forces is mutual.

[zhao-w-en]

We use VASP and the training data are generated from NVT simulations. In the simulation we fixed C atoms in positon. And we
consider all elements when we training a dp model. Is it reasonable to exclude carbon interactions on this basis?

[njzjz]

It's not related to simulations. If you exclude in the training, you should also exclude in first-principle calculation.

[njzjz]

If it's hard to do so in first-principle calculation, it's better not to do so...

[zhao-w-en]

Your advices are really helpful. It seems that we have to consider that interaction in training process. Besides, is there any cases of training parameters and model accuracy about dp model trainning on github? As the amount of data becomes larger, the network seems harder to fit them. Very thanksful for your kind reply.

[njzjz]

https://docs.deepmodeling.org/projects/deepmd/en/latest/troubleshooting/howtoset_netsize.html

[njzjz]

@amcadmus Please help me transfer this discussion to deepmd-kit repo