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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.
The text was updated successfully, but these errors were encountered:
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
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.
The text was updated successfully, but these errors were encountered: