search

WMD-group / SMACT

Python package to aid materials design and informatics
https://smact.readthedocs.io
MIT License
100 stars 22 forks source link

the oxidation states dataset is outdated. Can you guys update it according to wikipedia? #32

Closed usccolumbia closed 4 years ago

usccolumbia commented 4 years ago

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.

https://en.wikipedia.org/wiki/Oxidation_state#cite_note-99

keeeto commented 4 years ago

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.

usccolumbia commented 4 years ago

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......

keeeto commented 4 years ago

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.

ajjackson commented 4 years ago

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.

keeeto commented 4 years ago

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.