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isayev / ASE_ANI

ANI-1 neural net potential with python interface (ASE)
MIT License
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Experimental Support for F and S #10

Closed Dom1L closed 6 years ago

Dom1L commented 6 years ago

What is the state of the experimental support for fluorine and sulfur atoms?

I got the following error when i tried to calculate the potential energy using mol.get_potential_energy() as described in your example files.

ERROR: AEVLib Fatal Error detected!

FPN Error -- "Cannot find atomic symbol S in internal index. Check your sae file.
" 
 in location -- /home/jujuman/Gits/NeuroChem/src-aevlib/utilities/datacommander.cpp:57
 in function -- get_idx_for_types()

 Error detected, terminating!
Jussmith01 commented 6 years ago

S and F networks are currently not available in the repository. Keep an eye out over the next month or two.