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Evaluate and Implement adding temperature restriction to COD #36

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pedrobcst opened this issue May 30, 2022 · 0 comments
Open
3 tasks

Evaluate and Implement adding temperature restriction to COD #36

pedrobcst opened this issue May 30, 2022 · 0 comments

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@pedrobcst
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Currently, one of the main issues of when querying the COD is the lack of control on what structure we obtain. As discussed in the paper, one of the main issues of missclassifications is when a distorted low temperature structure (that usually comes from the COD) is matched instead of the of room temperature one.

In this situtation, one possibility to avoid this is to implement one extra filter on the OPTIMADE querier of COD (_cod_celltemp) to restrict structures around room temperature only ( maybe 293 +- 5 K ?).

This info seems to not be available on the COD REST API, therefore the Optimade querier should become the main one.

To do this, evaluate:

  • Is there any change on the total amounts of structures if the we use _cod_celltemp as filter?
  • What will be the impact on the benchmark / examples of Xerus?
  • In the first case, if there a lot of structures with no _cod_celltemp, an option might be of doing the filter post-query, and keeping the structures that have no celltemp
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