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Title: A fingerprint based metric for measuring similarities of crystalline structures

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4940026· OSTI ID:22493662
; ; ; ;  [1];  [1]; ; ;  [2];  [3];  [4]
  1. Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel (Switzerland)
  2. Institute for Advanced Studies in Basic Sciences, P.O. Box 45195-1159, Zanjan (Iran, Islamic Republic of)
  3. Physics Department, Shahid Beheshti University, G. C., Evin, 19839 Tehran (Iran, Islamic Republic of)
  4. Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208 (United States)

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.

OSTI ID:
22493662
Journal Information:
Journal of Chemical Physics, Vol. 144, Issue 3; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
Country of Publication:
United States
Language:
English

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Insightful classification of crystal structures using deep learning journal July 2018
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Unsupervised discovery of solid-state lithium ion conductors journal November 2019
Comparing molecules and solids across structural and alchemical space journal January 2016
Classification of spatially resolved molecular fingerprints for machine learning applications and development of a codebase for their implementation journal January 2018
Surface reconstructions and premelting of the (100) CaF 2 surface journal January 2019
Perspective: Machine learning potentials for atomistic simulations journal November 2016
Solid harmonic wavelet scattering for predictions of molecule properties journal June 2018
Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials journal June 2018
Optimized symmetry functions for machine-learning interatomic potentials of multicomponent systems journal September 2018
Unsupervised machine learning in atomistic simulations, between predictions and understanding journal April 2019
From DFT to machine learning: recent approaches to materials science–a review journal May 2019
High accuracy and transferability of a neural network potential through charge equilibration for calcium fluoride journal March 2017
Navigating at Will on the Water Phase Diagram journal December 2017
Predicting kinetics of polymorphic transformations from structure mapping and coordination analysis journal March 2018
Mapping and classifying molecules from a high-throughput structural database journal February 2017
Comparing molecules and solids across structural and alchemical space text January 2016
Mapping and Classifying Molecules from a High-Throughput Structural Database preprint January 2016
Navigating at Will on the Water Phase Diagram text January 2017
Automatic Selection of Atomic Fingerprints and Reference Configurations for Machine-Learning Potentials text January 2018
Unsupervised machine learning in atomistic simulations, between predictions and understanding text January 2019
Surface reconstructions and premelting of the (100) CaF2 surface text January 2019
Local invertibility and sensitivity of atomic structure-feature mappings preprint January 2021
Distinguishing Metal–Organic Frameworks journal January 2018
Local invertibility and sensitivity of atomic structure-feature mappings journal January 2021

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