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```
[
{
"name": "oxidation_states-simple_oxidation_states_155-oxidation_states",
"description": "Predicting the oxidation state of an element in a chemical compound",
"keywords": [
…
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I'm getting a key error for 'Pb' when I attempt to use PredictAABBXX6 for CsPbSnBiO6, since none of the cases defined in chosen_ox_states are true and so the three 'ambiguous' elements are not added t…
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As above. We should probably add the oxidation state featurizers used in the `DeBreuck2020Featurizer` to the `CompositionOnly` featurizer too.
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I think there's a mistake (or at least an unusual choice) in the list of oxidation states/valences for phosphorus and the other elements of its period:
```python
>>> list(Chem.GetPeriodicTable().Get…
cbouy updated
3 years ago
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In paper, you mentioned using CSD API. but not sure how it looks like.
can u give the code to retrieve the MOF oxidation dataset?
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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 loo…
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I have been downloading a large amount of GGA/GGA+U entries for binary systems, and something I have noticed is that **all** systems containing 'Yb' as one of the two elements are missing the element …
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**Describe the bug**
I encountered an issue with `MAGMOM` when defining my own `user_incar_settings` in atomate2 0.0.14 and pymatgen 2024.3.1. The `MAGMOM` values I defined in `user_incar_settings` w…
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Gelemental is a very useful application, providing a lot of useful info about elements. Including very useful oxidation states. Many elements have more than one, so they're not obvious from the elemen…
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## Feature description
We can extract the linkers and we can estimate the oxidation states using oximachine.
We need to think about how to deal with more complicated nodes with OH, etc.
## Im…