Foundations of Crystallography with Computer Applications

Julian, Maureen M.

doi:10.1201/b14891

Cited by 14 publications

(22 citation statements)

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“…Crystallography is the science of finding the symmetry and positions of atoms in crystalline solids [44][45][46][47][48]. Any lattice can be defined on the basis of a cell with the smallest possible volume called a 'primitive cell', but many primitive cells are possible.…”

Section: Symmetry Operationsmentioning

confidence: 99%

iRASPA: GPU-accelerated visualization software for materials scientists

Dubbeldam

Calero

Vlugt

2018

Molecular Simulation

137

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A new macOS software package, iRASPA, for visualisation and editing of materials is presented. iRASPA is a document-based app that manages multiple documents with each document containing a unique set of data that is stored in a file located either in the application sandbox or in iCloud drive. The latter allows collaboration on a shared document (on High Sierra). A document contains a gallery of projects that show off the main features, a CloudKit-based access to the CoRE MOF database (approximately 8000 structures), and local projects of the user. Each project contains a scene of one or more structures that can initially be read from CIF, PDB or XYZ-files, or made from scratch. Main features of iRASPA are: structure creation and editing, pictures and movies, ambient occlusion and high-dynamic range rendering, collage of structures, (transparent) adsorption surfaces, cell replicas and supercells, symmetry operations like space group and primitive cell detection, screening of structures using user-defined predicates, and GPU-computation of helium void fraction and surface areas in a matter of seconds. Leveraging the latest graphics technologies like Metal, iRASPA can render hundreds of thousands of atoms (including ambient occlusion) with stunning performance. The software is freely available from the Mac App Store. ARTICLE HISTORY

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Section: Symmetry Operationsmentioning

confidence: 99%

iRASPA: GPU-accelerated visualization software for materials scientists

Dubbeldam

Calero

Vlugt

2018

Molecular Simulation

137

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“…The spherical triangle (or spherical lune) shaped IPF domain and its tiling distribution over the sphere surface is unique to each point group symmetry (Julian, ). Depending on the nature of point group symmetry, the fundamental domain could be consistently related to complete surface envelope or partial surface of RGB cube, or sometimes consistent relation may not be possible.…”

Section: Area‐preserving Map Between Ipf Domain and Rgb Cube Surfacementioning

confidence: 99%

Area‐preserving colour coding of inverse pole figure domain

Karthikeyan

2017

Journal of Microscopy

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“…Ref. [28] provides a concise and elementary introduction to crystallography in general, and covers all of the material above in considerably more detail. In addition, there is a plethora of other introductory texts and information online readily available if the reader desires a better understanding of 2D crystallography.…”

Section: Additional Filementioning

confidence: 99%

Removal of multiple-tip artifacts from scanning tunneling microscope images by crystallographic averaging

Straton

Moon

Bilyeu

et al. 2015

Adv Struct Chem Imag

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Crystallographic image processing (CIP) techniques may be utilized in scanning probe microscopy (SPM) to glean information that has been obscured by signals from multiple probe tips. This may be of particular importance for scanning tunneling microscopy (STM) and requires images from samples that are periodic in two dimensions (2D). The image-forming current for double-tips in STM is derived with a slight modification of the independent-orbital approximation (IOA) to allow for two or more tips. Our analysis clarifies why crystallographic averaging works well in removing the effects of a blunt STM tip (that consists of multiple mini-tips) from recorded 2D periodic images and also outlines the limitations of this image-processing technique for certain spatial separations of STM double-tips. Simulations of multiple mini-tip effects in STM images (that ignore electron interference effects) may be understood as modeling multiple mini-tip (or tip shape) effects in images that were recorded with other types of SPMs as long as the lateral sample feature sizes to be imaged are much larger than the effective scanning probe tip sizes.

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Foundations of Crystallography with Computer Applications

Cited by 14 publications

References 0 publications

iRASPA: GPU-accelerated visualization software for materials scientists

iRASPA: GPU-accelerated visualization software for materials scientists

Area‐preserving colour coding of inverse pole figure domain

Removal of multiple-tip artifacts from scanning tunneling microscope images by crystallographic averaging

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