Jonas Lederer
Jonas Lederer
Dear @gulsumgudukbay, could you please try to pull the latest version of schnetpack. There was a bug in one of our earlier commits that might be the reason for this...
Dear @gulsumgudukbay did this solve your issue? Best, Jonas
Thank you for your contribution :) I will close this issue then.
Thank you a lot for your help, Andreas! We will implement this bug fix asap. Best, Jonas
Dear @owainbeynon , often those weird structures appear when the units are not consistent or when something goes wrong with the PBC. I can see in the code you sent...
Hi Owain, you need to make sure that you are using a neighborlist that supports pbc and your input xyz file needs to contain information about the pbc. This usually...
Dear @owainbeynon there are many possible reasons why your structure does not look reasonable. However, we don't see a specific issue with our code there and unfortunately it is not...
Since we do not see a software issue here, we close this issue.
Dear John, we changed some things in the SchNet class a few weeks ago. Most likely your error occurs because of that change. I will provide a fix asap. Best,...
For your particular problem, it seems that you are not using `spin_embedding` or `charge_embedding`. Correct? So if you don't have time to wait for our fix, you can work with...