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Example notebook that interacts with block data #5

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ml-evs opened this issue Oct 25, 2024 · 0 comments
Open

Example notebook that interacts with block data #5

ml-evs opened this issue Oct 25, 2024 · 0 comments

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@ml-evs
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ml-evs commented Oct 25, 2024

I'd like an example of one of the "killer apps" for this, where we can ask for e.g., "compare sample characterisation for me388-1 and me388-2" and see if we can get it to make a nice comparative XRD plot or something, and potentially generate code for comparing that to the predicted pattern for a given crystal structure. Probably we'd have to add to the prompt and give it access to some other tools for this kind of thing, e.g., we could write a wrapper script for pymatgen that returns an XRD pattern based for a structure, and define a custom JSONSchema for it so that the agent knows what it is getting back

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