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Magnetisation Prediction Software #44

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2 tasks

samjrholt opened this issue Aug 9, 2024 · 1 comment

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samjrholt commented Aug 9, 2024 •

edited

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Proposed tasks:

Work with MPCDF to implement functionality
MPSD add it to AiiDA

samjrholt assigned fangohr

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fangohr commented Aug 9, 2024 •

edited

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Possible behaviour:

user puts in chemical composition
system responds (either by displaying to stdout or return data structures for further processing):
- if the composition is known
  - show all known values
    - might be multiple ones from different data bases (show from which data base they are known in any case)
  - which crystal structure (might not be unique, then report all results)
  - also show prediction from model (for fun and to get feel for accuracy of model)
- if unknown composition:
  - show prediction from model

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