AFLOW-XTAL-MATCH: Automated method for quantifying the structural similarity of materials and identifying unique crystal prototypes

The rapid development of computational materials-property databases has generated an abundance of compounds exhibiting various geometries. As materials are continuously added, distinguishing unique structures from duplicates is a growing challenge. We introduce a crystal comparison module – AFLOW-XTAL-MATCH – that quantifies the similarity between structures, independent of the unit cell representation. Employing the misfit criteria from Burzlaff [1], the routine identifies structurally unique or duplicate crystals. To accommodate automatic workflows, the program’s infrastructure can analyze numerous structures simultaneously, performing all necessary comparisons. The tool is integrated into the AFLOW framework [2], with functionality to compare compounds to entries in the AFLOWLIB repository and the library of AFLOW prototypes [3]. The algorithm i) elucidates materials with similar properties, ii) determines distinct crystal prototypes, and iii) guides the discovery of unexplored materials.
[1] H. Burzlaff and Y. Malinovsky Acta Cryst. A53, 217-224 (1997).
[2] S. Curtarolo et al. Comp. Mater. Sci. 58, 218-226 (2012).
[3] M. J. Mehl et al. Comp. Mater. Sci. 136, S1-S828 (2017).