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isayevlab / AIMNet2

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Malformatted traj.xyz #12

Closed hoelzerC closed 10 months ago

hoelzerC commented 10 months ago

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.

zubatyuk commented 10 months ago

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

hoelzerC commented 10 months ago

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