stress format in training data

[gly123456-phy]

Hello,
I am preparing training data containing stress. As I learned from the documentation, we should be careful about sign and the units of the stress. Nevertheless, I would like to ask what should we write on the header line of the .extxyz file. For example, is it OK that I have the header line as:

Lattice="7.995001309308119 0.0 0.0 0.0 7.995001309308119 0.0 0.0 0.0 8.313265000261556" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.01264946 -0.00010375 0.00209891 -0.00010375 -0.00010375 0.01545443 0.00209891 0.01545443 -0.00210074" energy=-28627.283459223596 pbc="T T T"

Can this be recognized?

Thanks for your help in advance!

[gly123456-phy]

It looks like it worked.

[Linux-cpp-lisp]

The header should be in whatever format(s) ASE will recognize and correctly parse as the stress

[cw-tan]

As a more general point, it is useful to use ase.io.read to parse DFT output files and ase.io.write to write the parsed information as xyz files wherever possible. ASE should support many DFT codes, so it's usually possible unless one is using a DFT code with file formats unknown to ASE.