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plot_select_structure.py questions #15

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MES-physics opened this issue Dec 12, 2022 · 1 comment
Open

plot_select_structure.py questions #15

MES-physics opened this issue Dec 12, 2022 · 1 comment

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@MES-physics
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I got plot_select_structure.py to run and produce a plot.
It also produces a file 'selected.traj', but that is a binary file.
If I want to use this for active learning/retraining my NEP, how to add it to
my original .xyz training file?
Also, in the GPUMD paper as in Fig 7 and 8, how to plot Fig 7, and how to see which points represent certain structures as in Fig 8?
Thanks.

@bigd4
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bigd4 commented Dec 15, 2022

You can use ase to read .traj file by from ase.io import read; frames = read('xxx.traj',':'). Or you can save the structures as .xyz by use write('selected.xyz', [a[i] for i in selected_i]), format='extxyz' to replace write('selected.traj', [a[i] for i in selected_i]) in plot_select_structure.py

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