Materials scientist flags DiffCrysGen outputs violating charge neutrality, calls out garbage-rate reporting gap

CatAstro_Piyush · x · 2026-09-03

A materials scientist critiques generative crystal-structure models: DiffCrysGen produced LiFeO where O(-2), Fe(+2) and Li(+1) violate charge neutrality, making it physically impossible. He notes the field reports S.U.N., generation rate, or convex hull metrics but almost never discloses the percentage of garbage chemical formulas, and asks for any work that does. A substantive pushback on ignoring physical constraints in generative materials science.

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