Malformatted traj.xyz

Question

Malformatted traj.xyz

Closed this issue a year ago · 2 comments

The traj.xyz constructed in the example docker run -it --rm -v $(pwd):/app/ aimnet-box models/aimnet2_wb97m-d3_ens.jpt input.sdf output.sdf --charge 0 --traj traj.xyz is malformatted, i.e. not even human-readable.

Would expect a xyz-file format.

Answer 1 · 2023-11-24T15:20:54.000Z

This is the ASE trajectory format. You can convert it to XMOL xyz with ase convert tool.

Answer 2 · 2023-11-24T15:50:05.000Z

Ah, thanks for the clarification. It would be much clearer if the file would be named output.traj .