Metrics for measuring distances in configuration spaces
Materials Science
2015-06-15 v3
Abstract
In order to characterize molecular structures we introduce configurational fingerprint vectors which are counterparts of quantities used experimentally to identify structures. The Euclidean distance between the configurational fingerprint vectors satisfies the properties of a metric and can therefore safely be used to measure dissimilarities between configurations in the high dimensional configuration space. We show that these metrics correlate well with the RMSD between two configurations if this RMSD is obtained from a global minimization over all translations, rotations and permutations of atomic indices. We introduce a Monte Carlo approach to obtain this global minimum of the RMSD between configurations.
Cite
@article{arxiv.1302.2322,
title = {Metrics for measuring distances in configuration spaces},
author = {Ali Sadeghi and S. Alireza Ghasemi and Bastian Schaefer and Stephan Mohr and Markus A. Lill and Stefan Goedecker},
journal= {arXiv preprint arXiv:1302.2322},
year = {2015}
}