Mapping uncharted territory in ice from zeolite networks to ice structures

We report a large-scale density-functional-theory study of the configuration space of water ice. We geometry optimise 74,963 ice structures, which are selected and constructed...本研究报道了一项针对水冰构型空间（configuration space）的大规模密度泛函理论（density-functional-theory）研究。我们对74963个经筛选与构建的冰结构进行了几何优化（geometry optimization）