zubatyuk

This will accept `cnstfile`, `saefile` and `nnfdir` params (full path to file/dir), but will not pass these params to `Calculator.__init__`

Bart: Current memory scale is O(N^2) since TorchANI code calculates NxN distance matrix to find neighbors. In the case of PBC, the code builds extra images (in your case of...

Sorry, it was clearly my mistake. 3x3x3 is 27 indeed. On Fri, Dec 17, 2021 at 4:44 AM bartdemooij ***@***.***> wrote: > Thank you, the memory error is clear. >...