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Releases: zrfcms/Surfkit

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v1.0.0

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@zrfcms zrfcms released this 05 Dec 08:33
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Surfkit is a command-line program aim at for creating high Miller index crystal slab, twisted bilayer and heterostructured slab
and manipulating molecular adsorption at surface models to adapt especially for first principles calculations.
This program contains functions as follows:
Find conventional cell
Redefinition of crystal cell
Creation of crystal slab
Merge slabs with twist angles
Search twist angles with small strain
Search for adsorption site
Absorb molecule to site
The program supports VASP POSCAR format as input or output.
Using Surfkit you can get an output POSCAR file of crystal slab,
twisted bilayer and heterostructured slab with molecular adsorption at surface models.