Stefaan Hessmann

Hi @kvas-it , I downgraded to the 0.2.0 version, but the issue is still there. I also downgraded pytest without any effect. Somehow one of my collegues has the same...

Hi @sam-j-hall , as the error message suggests, the shapes of the properties that your model predicts does not match the properties in your database. Unsqueezing the dimension of the...

Hi @sam-j-hall, it seems like currently removing the mean only works for properties of shape `[1]`. This is mainly, because removing the mean is usually just used for scalar properties....

I also added the argument `return_vector_representation` in `PaiNN` to make it consistent with `SO3Net`.

* Added: estimation of `atomref` values (as elementwise biases) for datasets where they are not contained * Fixes: Bug in working with atomrefs for intensive properties

Hi @MrRobot2211, sorry for the delay. I created a fix in #744 and we will merge it to the dev branch tomorrow (and to master in about 2 months). Could...

Hi @Dale911, it looks like postprocessing is not working properly for you. Could you check if it is turned on and if the correct modules are defined as postprocessors: ```...

Could you please double check if all settings in `RemoveOffsets` and `AddOffsets` are equal? Especially the provided your custom `atomrefs`-Tensor. And does the issue also happen when you use the...

HI @MasterLucas, it is hard to tell what is going on here based on this information, except that you seem to load an item from the database that does not...