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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
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Can deepmd distinguish between O in the bulk phase and O in the gas? #3806

Closed XuFanffei closed 1 month ago

XuFanffei commented 1 month ago

Summary

Can deepmd distinguish between O in the bulk phase and O in the gas?

DeePMD-kit Version

2.1.5

Backend and its version

TensorFlow v2.15.0

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

No response

Details

If possible, is it possible to classify O in the bulk phase and O in the gas, such as using O1 and O2 as different descriptors to describe their surrounding environment

wanghan-iapcm commented 1 month ago

They are of the same chemical type. the phases are distinguished by the coordinates of neighbor atoms.