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isayevlab / AIMNet2

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Malformatted traj.xyz #12

Closed hoelzerC closed 1 year ago

hoelzerC commented 1 year 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 1 year ago

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

hoelzerC commented 1 year ago

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