How to prepare xyz format data(extended xyz file) for training?

[DQM520]

I use dump command in lammps :1 all custom ${DUMP_FREQ} methane.lammpstrj id type x y z to get the trajectory. And I convert the trajectory form from .lammpstrj to .xyz using ase, but when I train the model with the ase dataset(.xyz) it goes wrong: RuntimeError: The field key total_energy is not present in this dataset , the error says 'total energy is not present in this dataset', but the formal xyz only have particle type and coordinates. Further I knew the extended xyz format is recommanded, but I don't know how to get the formal extended xyz format(Energy、force included). Converted .xyz and error message attached, looking for your valuable reply!

[jameskermode]

Question asked again and answered at libAtoms/QUIP#207

[Linux-cpp-lisp]

Thanks for answering and linking @jameskermode , appreciate it!

[DQM520]

Question asked again and answered at libAtoms/QUIP#207

I have solved this problem, thank you very much!