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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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The Descriptor for a given structure #1612

Closed ZhanPengOu closed 2 years ago

ZhanPengOu commented 2 years ago

Summary

Hi,all After the update of version2.1.0, I used module eval_descriptor to calculate the descriptor. However,The shape of the descriptor is not what I need

Detailed Description

My data set has N frames, and each frame has M atoms, so I finally got an array like N M dim (dim refers to the high dimension after embedding). But for some reasons, I need to get a high-dimensional vector describing a structure, in other words, an array like N * dim, I don't know if there is such this vector during training,If so, could you tell me how to get this? I would be very grateful. All the best.

Further Information, Files, and Links

No response

njzjz commented 2 years ago

However, there are only atomic vectors which describe the environment of an atom.

ZhanPengOu commented 2 years ago

ok,thanks