skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on February 20, 2021

Title: Matching crystal structures atom-to-atom

ORCiD logo [1];  [2]; ORCiD logo [1]
  1. Colorado School of Mines, Golden, Colorado 80401, USA, National Renewable Energy Laboratory, Golden, Colorado 80401, USA
  2. National Renewable Energy Laboratory, Golden, Colorado 80401, USA
Publication Date:
Sponsoring Org.:
OSTI Identifier:
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
[Journal Name: Journal of Chemical Physics Journal Volume: 152 Journal Issue: 7]; Journal ID: ISSN 0021-9606
American Institute of Physics
Country of Publication:
United States

Citation Formats

Therrien, Félix, Graf, Peter, and Stevanović, Vladan. Matching crystal structures atom-to-atom. United States: N. p., 2020. Web. doi:10.1063/1.5131527.
Therrien, Félix, Graf, Peter, & Stevanović, Vladan. Matching crystal structures atom-to-atom. United States. doi:10.1063/1.5131527.
Therrien, Félix, Graf, Peter, and Stevanović, Vladan. Fri . "Matching crystal structures atom-to-atom". United States. doi:10.1063/1.5131527.
title = {Matching crystal structures atom-to-atom},
author = {Therrien, Félix and Graf, Peter and Stevanović, Vladan},
abstractNote = {},
doi = {10.1063/1.5131527},
journal = {Journal of Chemical Physics},
number = [7],
volume = [152],
place = {United States},
year = {2020},
month = {2}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on February 20, 2021
Publisher's Version of Record

Save / Share:

Works referenced in this record:

How to quantify energy landscapes of solids
journal, March 2009

  • Oganov, Artem R.; Valle, Mario
  • The Journal of Chemical Physics, Vol. 130, Issue 10
  • DOI: 10.1063/1.3079326

Edge-to-edge matching model for predicting orientation relationships and habit planes—the improvements
journal, May 2005

Predicting kinetics of polymorphic transformations from structure mapping and coordination analysis
journal, March 2018

Structure of the Equilibrated Ni(111)‐ YSZ (111) Solid–Solid Interface
journal, October 2015

  • Nahor, Hadar; Kaplan, Wayne D.
  • Journal of the American Ceramic Society, Vol. 99, Issue 3
  • DOI: 10.1111/jace.14015

Communication: From graphite to diamond: Reaction pathways of the phase transition
journal, September 2012

  • Xiao, Penghao; Henkelman, Graeme
  • The Journal of Chemical Physics, Vol. 137, Issue 10
  • DOI: 10.1063/1.4752249

Iterative Global Similarity Points: A Robust Coarse-to-Fine Integration Solution for Pairwise 3D Point Cloud Registration
conference, September 2018

  • Pan, Yue; Yang, Bisheng; Liang, Fuxun
  • 2018 International Conference on 3D Vision (3DV)
  • DOI: 10.1109/3DV.2018.00030

Recent developments and trends in point set registration methods
journal, July 2017

  • Maiseli, Baraka; Gu, Yanfeng; Gao, Huijun
  • Journal of Visual Communication and Image Representation, Vol. 46
  • DOI: 10.1016/j.jvcir.2017.03.012

Atomic-scale characterization of Si(110)/6H-SiC(0001) heterostructure by HRTEM
journal, January 2016

Crystallography and morphology of Widmanstätten cementite in austenite
journal, August 1998

Transition path for the B 3 B 1 phase transformation in semiconductors
journal, October 2000

The transition mechanism between the CsCl-type and NaCl-type structures in CsCl
journal, March 1977

CSL/DSC Lattice model for general crystalcrystal boundaries and their line defects
journal, August 1982

Method for registration of 3-D shapes
conference, April 1992

  • Besl, Paul J.; McKay, Neil D.
  • Robotics - DL tentative, SPIE Proceedings
  • DOI: 10.1117/12.57955

Variable cell nudged elastic band method for studying solid–solid structural phase transitions
journal, September 2013

  • Qian, Guang-Rui; Dong, Xiao; Zhou, Xiang-Feng
  • Computer Physics Communications, Vol. 184, Issue 9
  • DOI: 10.1016/j.cpc.2013.04.004

A fingerprint based metric for measuring similarities of crystalline structures
journal, January 2016

  • Zhu, Li; Amsler, Maximilian; Fuhrer, Tobias
  • The Journal of Chemical Physics, Vol. 144, Issue 3
  • DOI: 10.1063/1.4940026

Crystallographic study of grain refinement in aluminum alloys using the edge-to-edge matching model
journal, March 2005

On the transition from the wurtzite to the NaCl type
journal, March 2001

Identifying duplicate crystal structures: XtalComp, an open-source solution
journal, March 2012

A Review of Point Set Registration: From Pairwise Registration to Groupwise Registration
journal, March 2019

The crystallography of martensite transformations II
journal, January 1954

Determination of low-strain interfaces via geometric matching
journal, August 2017

Maximal symmetry transition paths for reconstructive phase transitions
journal, June 2007

Finding transition states for crystalline solid-solid phase transformations
journal, April 2005

  • Caspersen, K. J.; Carter, E. A.
  • Proceedings of the National Academy of Sciences, Vol. 102, Issue 19
  • DOI: 10.1073/pnas.0408127102

Lattice match: An application to heteroepitaxy
journal, January 1984

  • Zur, A.; McGill, T. C.
  • Journal of Applied Physics, Vol. 55, Issue 2
  • DOI: 10.1063/1.333084

Metrics for measuring distances in configuration spaces
journal, November 2013

  • Sadeghi, Ali; Ghasemi, S. Alireza; Schaefer, Bastian
  • The Journal of Chemical Physics, Vol. 139, Issue 18
  • DOI: 10.1063/1.4828704

R 1 -PCA: rotational invariant L 1 -norm principal component analysis for robust subspace factorization
conference, January 2006

  • Ding, Chris; Zhou, Ding; He, Xiaofeng
  • Proceedings of the 23rd international conference on Machine learning - ICML '06
  • DOI: 10.1145/1143844.1143880

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672

MPInterfaces: A Materials Project based Python tool for high-throughput computational screening of interfacial systems
journal, September 2016

Mismatched lattices patched up
journal, March 2016

  • Poeppelmeier, Kenneth R.; Rondinelli, James M.
  • Nature Chemistry, Vol. 8, Issue 4
  • DOI: 10.1038/nchem.2477

Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection
journal, May 2016

  • Ding, Hong; Dwaraknath, Shyam S.; Garten, Lauren
  • ACS Applied Materials & Interfaces, Vol. 8, Issue 20
  • DOI: 10.1021/acsami.6b01630

The Hungarian method for the assignment problem
journal, March 1955

O-Lattice calculation of an F.C.C.–B.C.C. interface
journal, February 1974

Nucleation mechanism for the direct graphite-to-diamond phase transition
journal, July 2011

  • Khaliullin, Rustam Z.; Eshet, Hagai; Kühne, Thomas D.
  • Nature Materials, Vol. 10, Issue 9
  • DOI: 10.1038/nmat3078

A generalized solid-state nudged elastic band method
journal, February 2012

  • Sheppard, Daniel; Xiao, Penghao; Chemelewski, William
  • The Journal of Chemical Physics, Vol. 136, Issue 7
  • DOI: 10.1063/1.3684549

Bollmann's 0-Iattice theory; a geometrical approach to interface structure
journal, January 1976

The crystallography of martensite transformations I
journal, January 1954

GPU-accelerated Hungarian algorithms for the Linear Assignment Problem
journal, September 2016