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.

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…