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@JaGeo, thanks for this! should we define the parameters for static_maker, isolated_static_maker, and relax_maker also in the config? That is, we could centralize all parameter definitions in config.yaml. |
naik-aakash
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Oct 11, 2025
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| database_dir: Path | None = Field(None, description="Address to xyz file") | ||
| # or find another way to store the db | ||
| database: list[MSONAtoms] | None = Field(None, description="list of Atoms objects") |
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Could be it informative to also store some stats on database itself? Like for example diversity of structures, volumes, spacegroups as additional information ?
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Sounds like a good idea but we should always have the use cases in mind.
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Maybe it could be helpful for active learning?
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@YuanbinLiu yes, ideally this can be part of the config |
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I started with a first abstract class for a prototype "DataGenerationMaker". The interface is highly similar to our current RSSMaker.
This affects #443
I would be happy to hear comments about this, @YuanbinLiu and @naik-aakash .
It is surely not perfect yet and getting the PhononMaker into this shape might be some work. The Doc also needs to go into "schema.py" However, I believe it will be worth it in the long run. (PhononMaker will be on my todo)