Possible workflow error

miaoliu · May 30, 2021, 6:16pm

Seems to me that some compounds have inconsistent structures between static run and relaxation final, especially those new runs early this year.

miaoliu · June 1, 2021, 2:15pm

One example is mp-555777.

mkhorton · June 1, 2021, 5:53pm

Hi @miaoliu, can you offer some more specific information on what you’re seeing?

Thanks,

Matt

miaoliu · June 2, 2021, 5:39am

Their structures are not the same.

mkhorton · June 2, 2021, 7:19pm

Thanks! I’ll look into it. I suspect a StructureMatcher bug.