Closed wiederm closed 3 months ago
Torchani used atom index instead of atomic numbers to aggregate the element specific atomic contributions. Sidenote: we should standardize this between the NNPs at some point, and always use atomic numbers for index operations.
Description
Torchani used atom index instead of atomic numbers to aggregate the element specific atomic contributions. Sidenote: we should standardize this between the NNPs at some point, and always use atomic numbers for index operations.