the oxidation states dataset is outdated. Can you guys update it according to wikipedia?
usccolumbia opened this issue · 5 comments
https://github.com/WMD-group/SMACT/blob/master/smact/data/oxidation_states.txt
some of the data maybe even wrong, such as Ir element's oxidation states.
Is Ir the only specific example that you have in mind here @usccolumbia? In that case the issue is being addressed in PR #33. If there are any other specific examples we would apprciate the input. Thanks.
Is Ir the only specific example that you have in mind here @usccolumbia? In that case the issue is being addressed in PR #33. If there are any other specific examples we would apprciate the input. Thanks.
There are quite a few others that are not consisent with the wikipedia tables ,which seems to be more updated. I suggest you guys check against that table to update your oudated ones. The oxidation states affect many materials screening function downstream......
Okay this is probably going to require a bit more discussion than a quick fix. I am not sure if we are using wikipedia as our cannonical source for oxidation states. Thanks for raising the point, it's probably something we will think about before a next big version change. I'm happy to make quick fixes for obvious errors such as the Ir case, but this feels like it could be a bigger question.
I am not sure if we are using wikipedia as our cannonical source for oxidation states.
If it helps, I am sure that we are not using it as a canonical source. But it can be useful as a prompt to consider certain states - and perhaps we would reach the same conclusions.
So basically yeah. We are open to keeping an eye on new oxidation states. But there are no plans to make wikipedia our source of oxidation state information.