DPA-1-OC2M mapping issue - Githubissues

deepmodeling / deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

https://docs.deepmodeling.com/projects/deepmd/

GNU Lesser General Public License v3.0

1.5k stars 510 forks source link

DPA-1-OC2M mapping issue #4107

Closed ZLI-afk closed 2 months ago

ZLI-afk commented 2 months ago

Summary

When I try to run energy minimization of HCP Ti by LAMMPS via DPA-1_OC2M, I found different prediction result with two different mapping scheme. I wonder which one is correct. (the alphabetic FULL mapping list is adopted according to input.json from https://www.aissquare.com/datasets/detail?pageType=datasets&name=Open_Catalyst_2020(OC20_Dataset))

FULL list mapping: relax_task_full_list.tar.gz
Single element mapping: relax_task_single.tar.gz

DeePMD-kit Version

v2.1.5

Backend and its version

commit: 6e3d4a62

Python Version, CUDA Version, GCC Version, LAMMPS Version, etc

"image_name": "registry.dp.tech/dptech/prod-11045/phonolammps-dpmd:2.1.5"

Details

As described in the summary section

njzjz commented 2 months ago

Assigning the type map via pair_coeff (#2267) was added in v2.2.0.