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doravori/SaturateUnitCell: Saturate Unit Cell

Name: doravori/SaturateUnitCell: Saturate Unit Cell
Creator: doravori

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 03 Jun 2024Publisher:Zenodo

Authors: doravori;

doi: 10.5281/zenodo.11445481 , 10.5281/zenodo.11445482

doravori/SaturateUnitCell: Saturate Unit Cell

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Abstract

Python tool designed to aid in the transition from plane-wave to molecular quantum chemistry codes by saturating the applied unit cells. This tool supports parsing and converting VASP (POSCAR) and XYZ file formats, sorting atoms, defining bonds, and visualizing the corresponding distance in histograms. It handles the saturation of unsaturated atoms in of the unit cell according to user defined parameters.

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