wang laosi
wang laosi
Can you give the first 10 rows of your train.xyz
I am not familiar with the xyz format, maybe @Kick-H can help you.
The example in https://github.com/brucefan1983/GPUMD/blob/master/examples/nep_potentials/PbTe/train/test.xyz can be red
train.in is the old format of NEP and now the default format of NEP is exyz. If you have exyz, you have no need to convert it to "train.in" format.
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...