Robustness test of the <i>spacegroupMining</i> model for determining space groups from atomic pair distribution function data

نویسندگان

چکیده

Machine learning models based on convolutional neural networks have been used for predicting space groups of crystal structures from their atomic pair distribution function (PDF). However, the PDFs to train model are calculated using a fixed set parameters that reflect specific experimental conditions, and accuracy when given generated with different choices these is unknown. In this paper, we report results top-1 top-6 robust applied $r_\text{max}$, $Q_\text{max}$, $Q_\text{damp}$ displacement parameters.

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

the use of appropriate madm model for ranking the vendors of mci equipments using fuzzy approach

abstract nowadays, the science of decision making has been paid to more attention due to the complexity of the problems of suppliers selection. as known, one of the efficient tools in economic and human resources development is the extension of communication networks in developing countries. so, the proper selection of suppliers of tc equipments is of concern very much. in this study, a ...

15 صفحه اول

Local atomic strain in ZnSe1ÀxTex from high real-space resolution neutron pair distribution function measurements

High real-space resolution atomic pair distribution functions ~PDF’s! have been obtained from ZnSe12xTex using neutron powder diffraction. Distinct Zn-Se and Zn-Te nearest-neighbor ~nn! bonds, differing in length by Dr50.14 Å, are resolved in the measured PDF’s, allowing the evolution with composition of the individual bond lengths to be studied. The local bond lengths change much more slowly w...

متن کامل

Lattice dynamics and correlated atomic motion from the atomic pair distribution function

The mean-square relative displacements ~MSRD! of atomic pair motions in crystals are studied as a function of pair distance and temperature using the atomic pair distribution function ~PDF!. The effects of the lattice vibrations on the PDF peak widths are modelled using both a multi-parameter Born–von Karman ~BvK! force model and a single-parameter Debye model. These results are compared to exp...

متن کامل

investigating the feasibility of a proposed model for geometric design of deployable arch structures

deployable scissor type structures are composed of the so-called scissor-like elements (sles), which are connected to each other at an intermediate point through a pivotal connection and allow them to be folded into a compact bundle for storage or transport. several sles are connected to each other in order to form units with regular polygonal plan views. the sides and radii of the polygons are...

The atomic pair distribution function: past and present

The history of the PDF method is briefly reviewed. Recent results, principally from the Billinge group, are also reviewed.

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Journal of Applied Crystallography

سال: 2022

ISSN: ['1600-5767', '0021-8898']

DOI: https://doi.org/10.1107/s1600576722002990