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
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