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CURVIS : a program to study and analyse crystallographic structures and phase transitions
Author(s) -
Piotto Stefano,
Nesper Reinhard
Publication year - 2005
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889804027311
Subject(s) - visualization , curvature , phase transition , crystallography , atom (system on chip) , crystal structure , charge density , lattice (music) , topology (electrical circuits) , materials science , computer science , physics , chemistry , condensed matter physics , mathematics , geometry , data mining , combinatorics , quantum mechanics , acoustics , embedded system
The visualization of scientific data is, nowadays, of extreme importance. Phase transitions, the topology of a crystallographic system, the electron density distribution inside a lattice or the changes in crystal structure during phase transitions cannot be fully investigated without the help of proper visualization. The program CURVIS (downloadable free of charge upon request) was developed as a tool for investigating crystal structures and occurring transitions. In this tool, some features are implemented to analyse, display and manage the three‐dimensional structure of crystals and single molecules. More importantly, CURVIS can generate and handle hyperbolic surfaces in three dimensions, and provide specific routines to perform calculations of curvature and energy of such surfaces. The most important features are (i) file format conversion (with assignment of the atom types and atomic charges), (ii) surface calculation and (iii) curvature and surface‐energy analysis.