Autonomous discovery of new structure-plausibility laws for explainable and rapid crystal diagnosis and screening
Crystal generators and tool-using agents propose structures faster than density functional theory (DFT) energy and phonon calculations or experiments can assess them. Deciding which candidates merit expensive assessment is therefore the bottleneck, yet most screens test little beyond atomic overlap and give no chemical reason for failure. Here, our agents generate, test and actively refute two million candidate laws, leaving eight Plausibility Rules for Inorganic Structures (PRIS). These laws encode five mechanisms: short-range repulsion, ionic contact and packing, electrostatic balance, bond-valence conservation and crystallographic site complexity. Experimental structures satisfy our la...
| Authors | Zhilong Song, Lixue Cheng |
|---|---|
| Primary category | cond-mat.mtrl-sci |
| Published | 1 September 2026 |
| Last updated at source | 1 September 2026 |
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