High-throughput crystal structure solution using prototypes

Sean Griesemer just published a paper in Physical Review Materials! Here, they present a very-low-cost crystal structure method called "prototype searching", where they search our OQMD database for prototype structures that match the measured XRD data and are energetically stable according to DFT. They used this method to solve 521 new structures, thereby expanding the number of experimental compounds in OQMD by 1.4%!

https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.5.105003