py4dstem / py4dstem/py4DSTEM

Different Spacegroup Settings - how to handle?

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Python
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Description

Hi, dear py4dstem developers.
Thank you for a fantastic package and your colossal effort.
We are currently working on an interesting crystal strain and orientation mapping.
However, we have encountered issues regarding suitable matches between simulation and real data.
One thing we run into is that we are looking at a monoclinic system with spacegroup 14.
This spacegroup can have six different settings.

We are very much in doubt if py4dstem chooses to simulate (and index) data based on the standard setting (e.g., P21/c ) even if providing a cif file with a different setting (e.g., P 21/b - not to start talking about if you use P 1 1 21/b).
Can anybody help clear up the confusion (we haven't been able to find anything in the documentation)?

Another question I have is how Py4dSTEM handles systematic absences in the light of dynamic scattering.
If you choose dynamic simulations, will you also get the kinematically forbidden (yet dynamically allowed) reflection simulated?

Kind regards, Espen

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Research direction

No files, tests, or entry points are identified. The issue asks for clarification about monoclinic space-group settings, CIF handling, and dynamically allowed reflections, so the scope and expected documentation change would need to be established first.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
data
Issue type
Documentation
Difficulty
5/5
Estimated time
Over a week
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
20/100

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