A new parallel version of a dichotomy based algorithm for indexing powder diffraction data

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21240%2F20%3A00341803" target="_blank" >RIV/68407700:21240/20:00341803 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1515/zkri-2020-0030" target="_blank" >https://doi.org/10.1515/zkri-2020-0030</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1515/zkri-2020-0030" target="_blank" >10.1515/zkri-2020-0030</a>

Jazyk výsledku

angličtina

Název v původním jazyce

A new parallel version of a dichotomy based algorithm for indexing powder diffraction data

Popis výsledku v původním jazyce

One of the key parts of the crystal structure solution process from powder diffraction data is the determination of the lattice parameters from experimental data shortly called indexing. The successive dichotomy method is the one of the most common ones for this process because it allows an exhaustive search. In this paper, we discuss several improvements for this indexing method that significantly reduce the search space and decrease the solution time. We also propose a combination of this method with other indexing methods: grid search and TREOR. The effectiveness and time-consumption of such algorithm were tested on several datasets, including orthorhombic, monoclinic, and triclinic examples. Finally, we discuss the impacts of the proposed improvements.

Název v anglickém jazyce

A new parallel version of a dichotomy based algorithm for indexing powder diffraction data

Popis výsledku anglicky

One of the key parts of the crystal structure solution process from powder diffraction data is the determination of the lattice parameters from experimental data shortly called indexing. The successive dichotomy method is the one of the most common ones for this process because it allows an exhaustive search. In this paper, we discuss several improvements for this indexing method that significantly reduce the search space and decrease the solution time. We also propose a combination of this method with other indexing methods: grid search and TREOR. The effectiveness and time-consumption of such algorithm were tested on several datasets, including orthorhombic, monoclinic, and triclinic examples. Finally, we discuss the impacts of the proposed improvements.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2020

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Zeitschrift für Kristallographie - Crystalline Materials

ISSN

2194-4946

e-ISSN

2196-7105

Svazek periodika

235

Číslo periodika v rámci svazku

6-7

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

10

Strana od-do

203-212

Kód UT WoS článku

000551912000003

EID výsledku v databázi Scopus

2-s2.0-85088691400