the oxidation_states submodule of SMACT for nitrides

[raolixiang-up]

When I used Oxidation_state_probability_finder(), I found that there was no oxidation state of nitrogen atoms. In addition, can the stoichiometric ratio be fixed for charge neutrality screening？We look forward to your reply.
Best wishes!

[AntObi]

Hi @raolixiang-up,

1. Oxidation states submodule

the original model did not include nitrides. See the paper in which the smact.oxidation_states module was developed: D. W. Davies, K. T. Butler, O. Isayev, A. Walsh, Faraday Discussions 2018, 211, 553.

It should be possible to extend the dataset to include a wider range of anions (including nitrogen) following a similar procedure outlined in the paper.

2. Fixing stoichiometric ratio for charge neutrality screening

I would like some additional clarity on your second point, but can I assume you are referring to the smact_filter function for generating charge neutral compositions?

If so, the current implementation of it allows setting a threshold for the stoichiometric, but it should be simple enough for us to implement another argument to specify a fixed stoichiometric ratio.

Hope this helps!

[raolixiang-up]

Nice! Thanks for your reply. My second question is the same as your issue #79. I hope SMACT is getting better and better.

[AntObi]

For your second issue were you referring to issue #76 perhaps?

I've started the process of updating the smact_filter function to have a fixed stoichiometric ratio as an argument for generating charge neutral compositions in PR #122.

I can merge this PR later on and upload it on PyPI to make it accessible.

[raolixiang-up]

Nice work! In addition, it would be excellent if the anion dataset could be expanded in the smact.oxidation_states module.

[AntObi]

Hi @raolixiang-up , I've updated the smact_filter function in the latest version of SMACT v2.5.1 which you can pip install. I've added examples to the smact_filter docstring to show how to use the new functionality: https://smact.readthedocs.io/en/latest/smact.screening.html

For updating the anion dataset, this is something we can look into implementing. If it is something that you require more urgently, then I am happy to discuss and collab with you into extending the dataset.