XRDlicious: an interactive web-based platform for online calculation of diffraction patterns and radial distribution functions from crystal structures

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F25%3A00384721" target="_blank" >RIV/68407700:21220/25:00384721 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/68407700:21340/25:00384721

Výsledek na webu

<a href="https://doi.org/10.1107/S1600576725005370" target="_blank" >https://doi.org/10.1107/S1600576725005370</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1107/S1600576725005370" target="_blank" >10.1107/S1600576725005370</a>

Jazyk výsledku

angličtina

Název v původním jazyce

XRDlicious: an interactive web-based platform for online calculation of diffraction patterns and radial distribution functions from crystal structures

Popis výsledku v původním jazyce

XRDlicious is an online computational tool for calculating powder X-ray diffraction and neutron diffraction patterns (diffractograms) and partial and total radial distribution functions [(P)RDFs] from crystal structures. It features a user-friendly browser-based interface that supports widely used structural file formats, such as CIF, POSCAR, XYZ and LMP. The structures can be either uploaded or retrieved directly from the Crystallography Open Database, Materials Project and Automatic FLOW databases via an integrated search interface. Uploaded structures can be modified and exported in CIF, POSCAR, LMP or XYZ formats. The tool also enables the conversion of experimental powder diffraction data between different wavelengths, to d-space or q-space representations, and between fixed or automatic divergence slits. By eliminating the need for software installation, this application ensures accessibility across various devices (including mobile phones and tablets) and different computer operating systems. Its ability to simultaneously plot diffraction patterns from multiple structures is particularly useful for comparing structures obtained from computational simulations. Beyond research applications, its intuitive interface also makes it suitable for educational purposes, allowing students to explore concepts such as diffraction patterns and (P)RDFs in an easily approachable way. XRDlicious is accessible at https://xrdlicious.com.

Název v anglickém jazyce

XRDlicious: an interactive web-based platform for online calculation of diffraction patterns and radial distribution functions from crystal structures

Popis výsledku anglicky

XRDlicious is an online computational tool for calculating powder X-ray diffraction and neutron diffraction patterns (diffractograms) and partial and total radial distribution functions [(P)RDFs] from crystal structures. It features a user-friendly browser-based interface that supports widely used structural file formats, such as CIF, POSCAR, XYZ and LMP. The structures can be either uploaded or retrieved directly from the Crystallography Open Database, Materials Project and Automatic FLOW databases via an integrated search interface. Uploaded structures can be modified and exported in CIF, POSCAR, LMP or XYZ formats. The tool also enables the conversion of experimental powder diffraction data between different wavelengths, to d-space or q-space representations, and between fixed or automatic divergence slits. By eliminating the need for software installation, this application ensures accessibility across various devices (including mobile phones and tablets) and different computer operating systems. Its ability to simultaneously plot diffraction patterns from multiple structures is particularly useful for comparing structures obtained from computational simulations. Beyond research applications, its intuitive interface also makes it suitable for educational purposes, allowing students to explore concepts such as diffraction patterns and (P)RDFs in an easily approachable way. XRDlicious is accessible at https://xrdlicious.com.

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

2025

Kód důvěrnosti údajů

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

Název periodika

Journal of Applied Crystallography

ISSN

0021-8898

e-ISSN

1600-5767

Svazek periodika

58

Číslo periodika v rámci svazku

5

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

1810-1816

Kód UT WoS článku

001589114600030

EID výsledku v databázi Scopus

2-s2.0-105018587446