mansoure37

MBTR

2

Hi Lauri I want to make MBTR , for all three modes atomic_number, distance and cosine at the same time. Before we used k1, k2 and k3. k1={"geometry": {"function":"atomic_number"}, "grid":...

SOAP_sparse=True

1

Hi Lauri when I put sparse=True, I get thise error "Cannot convert a sparse array to dense automatically. To manually densify, use the todense method." what should I do? soap=SOAP(...