Gallery
The VQkit Gallery presents selected examples of calculation preparation, analysis workflows, and graphical outputs produced through VQkit.
The examples below are intended to illustrate the types of workflows and results available in the toolkit. Detailed instructions are provided in the Tutorials, Pre-processing, and Post-processing sections.
Pre-processing examples
Calculation preparation
VQkit provides guided workflows for preparing VASP and Quantum ESPRESSO calculations from structures and existing calculation files.
VASP calculation setup
Quantum ESPRESSO calculation setup
Band-structure preparation
VQkit can prepare symmetry-guided high-symmetry paths for electronic band-structure calculations.
NEB preparation
Reaction pathways can be prepared through the nudged elastic band workflow, including organization of intermediate images and calculation directories.
Post-processing examples
General calculation analysis
Completed VASP and Quantum ESPRESSO calculations can be inspected through the general calculation-analysis tools.
Structural analysis
Structural post-processing provides access to final structures, lattice information, and selected geometry-derived quantities.
Electronic structure
Density of states
VQkit supports density-of-states and projected-density-of-states analysis for supported VASP and Quantum ESPRESSO workflows.
Band structure
Band-structure workflows provide processed electronic-band information and publication-oriented plots where supported.
Work function
Surface and interface workflows can be used to evaluate the work function from planar-averaged electrostatic-potential data.
Additional gallery topics
The Gallery can be expanded with current VQkit-generated examples for:
Projected density of states.
Spin-resolved band structures.
Charge-density difference maps.
Electron localization function maps.
Bader charge analysis.
AIMD temperature and energy plots.
Mean-squared displacement.
Radial distribution functions.
NEB energy profiles.
Mechanical-property summaries.
Directional-elasticity 3D surfaces.
Phonon-derived transport descriptors.
As VQkit evolves, this page should preferentially use output generated by the current release so that screenshots and plots remain consistent with the latest interface.