Is that the file of initial structure in extrapolation should be 'POSCAR' type?

[caohao001]

Hello，
The ab initio data for training model is the .xyz type which the index of atoms is not arranged according to the elements. Is that mean the extrapolation step cannot proceed for the sys_configs should be the POSCAR files?
Thanks!

[AnguseZhang]

First, you should see https://github.com/deepmodeling/dpdata/ . DP-GEN uses dpdata to manipulate the formats of different softwares. You can try to use dpdata to load your .xyz file with format = "quip/gap/xyz", and see whether it can works.

Second, if it works, you can specify the file format by specifying "sys_format" : "quip/gap/xyz" in param.json, see

dpgen/examples/run/dp1.x-gromacs-gaussian/param.json

Line 37 in 5b54014

"sys_format": "gromacs/gro",

.

Last, .xyz actually is not a well-defined format, and it may cause problems. Instead, POSCAR is more stable, according to my experience.

Yuzhi

[caohao001]

Thanks for your reply and suggestion.