A query about usage of DPA2 model

[naturec1-a]

Can DPA2 model use as a Reactive MLIPs to run a specific chemical reaction? I want to use DPA2 model to simulate a chemical reaction which take palce on the surface of nano-water sphere. But the information I get from this page "https://www.aissquare.com/models/detail?pageType=models&name=DPA-2.3.1-v3.0.0rc0&id=287" only about how to use this model as a pre-training model to finetune. I can't find the tutorial that how to use this model and LAMMPS to simulate a specific reaction. If DPA2 model can do this job, please tell me how to "pair_style pair_coeff " part of LAMMPS input file, I'm looking forward to receive your early reply, thanks a lot.

[iProzd]

Hi @naturec1-a , sorry for the missing tutorial on how to use DPA-2.3.1 to run lammps.

1. First you need to make sure you have installed the correct version of DeePMD-kit (v3.0.0rc0 for DPA-2.3.1 and we also recommend you to try DPA-3.1-3M with v3.1.0, v3.1.0 also works for DPA-2.3.1).
2. Note that both models are multi-task pretrained, so you need to choose a model-branch to use and freeze it into a .pth model, such as:

dp --pt freeze -c DPA-3.1-3M.pt -o frozen_model.pth --model-branch Domains_Drug

see DPA-3.1.0 model card for more details about showing model-branch and freeze command.

3. Then the frozen model can be used just as a finetuned model and you can replace model part in lammps input with the following modification:

pair_style	deepmd frozen_model.pth
# If atom names (O H in this example) are not set in the pair_coeff command, the type_map defined by the training parameter will be used by default.
pair_coeff  * *	O H

see the Molecular Dynamics part in DPA2 tutorial notebook for more details. Hope this helps! :)

[anyangml]

if the Domains_Drug branch is not satisfying, you can try the Organic_Reactions branch.

[naturec1-a]

Both of your answers really help me a lot, thanks for your help!