pyMolDyn: Identification, structure, and properties of cavities/vacancies in condensed matter and molecules

pyMolDyn is an interactive viewer of atomic systems defined in a unit cell and is particularly useful for crystalline and amorphous materials. It identifies and visualizes cavities (vacancies, voids) in simulation cells corresponding to all seven 3D Bravais lattices, makes no assumptions about cavit...

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Bibliographic Details
Published in:	Journal of computational chemistry Vol. 38; no. 6; pp. 389 - 394
Main Authors:	Heimbach, Ingo, Rhiem, Florian, Beule, Fabian, Knodt, David, Heinen, Josef, Jones, Robert O.
Format:	Journal Article
Language:	English
Published:	United States Wiley Subscription Services, Inc 05.03.2017
Subjects:	Amorphous materials and surface area Anisotropy Asphericity Atomic structure cavity shape Chemical bonds Computer simulation Condensed matter physics Crystal structure Crystals Distribution functions Exports High resolution Holes Interactive systems Lattice vacancies Lattices marching cubes Marching cubes algorithms Mathematical analysis Molecular structure Molecules Python Routines split and merge Unit cell Visualization Voids volume volume and surface area marching cubes split and merge cavity shape Python
ISSN:	0192-8651, 1096-987X, 1096-987X
Online Access:	Get full text
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