For some material phases that are absent from papers and databases, AI must use tools to infer which atomic configurations could explain the phases.

“XRD is x-ray diffraction, which you already described. Yeah, in some cases there's like a phase that just hasn't been recorded before.”

“It doesn't exist in any papers or database and so the AI has to actually go and sort of put, use these tools to say well what configuration atoms would actually explain these phases. But this becomes incredibly important for direct.”