title: Benchmarks for Characterization of Minima, Transition States, and Pathways in Atomic, Molecular, and Condensed Matter Systems.
abstract: A set of benchmark systems is defined to compare different computational approaches for characterizing local minima, transition states, and pathways in atomic, molecular, and condensed matter systems. Comparisons between several commonly used methods are presented. The strengths and weaknesses are discussed, as well as implementation details that are important for achieving good performance. All of the benchmarks and methods are provided in an online database to make the implementation details available and the results reproducible. While this paper provides a snapshot of the benchmark results, the online framework is structured to be dynamic and incorporate new methods and codes as they are developed.
authors.affiliation: Department of Chemistry and the Institute for Computational and Engineering Sciences, The University of Texas at Austin , Austin, Texas 78712-0165, United States.
authors.forename: Samuel T
authors.initials: ST
authors.lastname: Chill
authors.affiliation: University Chemical Laboratories , Lensfield Road, Cambridge CB2 1EW, United Kingdom.
authors.forename: Jacob
authors.initials: J
authors.lastname: Stevenson
authors.affiliation: University Chemical Laboratories , Lensfield Road, Cambridge CB2 1EW, United Kingdom.
authors.forename: Victor
authors.initials: V
authors.lastname: Ruehle
authors.affiliation: University Chemical Laboratories , Lensfield Road, Cambridge CB2 1EW, United Kingdom.
authors.forename: Cheng
authors.initials: C
authors.lastname: Shang
authors.affiliation: Department of Chemistry and the Institute for Computational and Engineering Sciences, The University of Texas at Austin , Austin, Texas 78712-0165, United States.
authors.forename: Penghao
authors.initials: P
authors.lastname: Xiao
authors.affiliation: University Chemical Laboratories , Lensfield Road, Cambridge CB2 1EW, United Kingdom.
authors.forename: James D
authors.initials: JD
authors.lastname: Farrell
authors.affiliation: University Chemical Laboratories , Lensfield Road, Cambridge CB2 1EW, United Kingdom.
authors.forename: David J
authors.initials: DJ
authors.lastname: Wales
authors.affiliation: Department of Chemistry and the Institute for Computational and Engineering Sciences, The University of Texas at Austin , Austin, Texas 78712-0165, United States.
authors.forename: Graeme
authors.initials: G
authors.lastname: Henkelman