Sundus Aijaz

icon indicating a website link https://sundusaijaz.github.io/

icon location Berlin, Germany

Results 1 comments of Sundus Aijaz

Subject: Issue with ase_interface.py in SchNetPack and Atomref-based Model Predictions

Dear Dale, Thanks for reporting this issue. We took a closer look and found out that the `RemoveOffsets` transform wasn’t handling intensive properties (like energy per atom) quite right—the atom...