icamps / chiraltube

Chiraltube is a small python code that prints atomic coordinates for different nanotube and nanoribbon structures in special .xyz files for their usage in other visualization, simulation or calculation software.

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chiraltube

Made by José María de Albornoz Caratozzolo & Felipe Cervantes Sodi.

If you use this program please cite it as such: J. M. de Albornoz-Caratozzolo and F. Cervantes-Sodi, Nanoscale Adv., 2023, DOI: 10.1039/D3NA00301A

Chiraltube is a small python code that prints atomic coordinates for different nanotube and nanoribbon structures in special .xyz files for their usage in other visualization, simulation or calculation software.

Usage: python3 ~/chiraltube.py <input file> [<output file>] [<options>]

Input files should contain the unit cell of a specific 2D material in special .xyz format or in Quantum Espresso-style .in input files. Several examples of usable unit cells can be found in ~/chiraltube/UnitCellExamples.

Use option -h / -help for more help.

About

Chiraltube is a small python code that prints atomic coordinates for different nanotube and nanoribbon structures in special .xyz files for their usage in other visualization, simulation or calculation software.

License:BSD 3-Clause "New" or "Revised" License


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Language:Python 100.0%