title: A fingerprint based metric for measuring similarities of crystalline structures.
abstract: Measuring similarities/dissimilarities between atomic structures is important for the exploration of potential energy landscapes. However, the cell vectors together with the coordinates of the atoms, which are generally used to describe periodic systems, are quantities not directly suitable as fingerprints to distinguish structures. Based on a characterization of the local environment of all atoms in a cell, we introduce crystal fingerprints that can be calculated easily and define configurational distances between crystalline structures that satisfy the mathematical properties of a metric. This distance between two configurations is a measure of their similarity/dissimilarity and it allows in particular to distinguish structures. The new method can be a useful tool within various energy landscape exploration schemes, such as minima hopping, random search, swarm intelligence algorithms, and high-throughput screenings.
authors.affiliation: Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland.
authors.forename: Li
authors.initials: L
authors.lastname: Zhu
authors.affiliation: Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland.
authors.forename: Maximilian
authors.initials: M
authors.lastname: Amsler
authors.affiliation: Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland.
authors.forename: Tobias
authors.initials: T
authors.lastname: Fuhrer
authors.affiliation: Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland.
authors.forename: Bastian
authors.initials: B
authors.lastname: Schaefer
authors.affiliation: Institute for Advanced Studies in Basic Sciences, P.O. Box 45195-1159, Zanjan, Iran.
authors.forename: Somayeh
authors.initials: S
authors.lastname: Faraji
authors.affiliation: Institute for Advanced Studies in Basic Sciences, P.O. Box 45195-1159, Zanjan, Iran.
authors.forename: Samare
authors.initials: S
authors.lastname: Rostami
authors.affiliation: Institute for Advanced Studies in Basic Sciences, P.O. Box 45195-1159, Zanjan, Iran.
authors.forename: S Alireza
authors.initials: SA
authors.lastname: Ghasemi
authors.affiliation: Physics Department, Shahid Beheshti University, G. C., Evin, 19839 Tehran, Iran.
authors.forename: Ali
authors.initials: A
authors.lastname: Sadeghi
authors.affiliation: Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland.
authors.forename: Migle
authors.initials: M
authors.lastname: Grauzinyte
authors.affiliation: Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA.
authors.forename: Chris
authors.initials: C
authors.lastname: Wolverton
authors.affiliation: Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland.
authors.forename: Stefan
authors.initials: S
authors.lastname: Goedecker