VQkit
Getting Started
Overview
Design concept
Unified interface
File-based architecture
Modular workflow design
User control
Local and HPC workflows
Extensibility
Scope
Features
Pre-processing
Structure and input preparation
Pseudopotentials
Brillouin-zone sampling
Convergence workflows
Reaction pathways and dynamics
Post-processing
General calculation analysis
Structural analysis
Electronic structure
Charge, localization, and bonding
Energetics and thermodynamics
AIMD and trajectory analysis
Mechanical and structural materials analysis
Phonon-derived transport descriptors
Application-oriented analysis
VASP and Quantum ESPRESSO support
Output and visualization
Installation
Requirements
Recommended installation
Windows
Linux
Linux / HPC
Verify installation
Install from source
Development installation
Updating VQkit
Uninstalling VQkit
Troubleshooting
Command not found
Python version
Package information
Reinstall if necessary
Tutorials
Tutorials
Start here
Electronic-structure tutorials
Charge and bonding tutorials
Dynamics and reaction-path tutorials
Tutorial index
Input Generation
Important
Open the Pre-processing menu
1. Create a new calculation
VASP input generation
VASP KPOINTS
VASP POSCAR and POTCAR
VASP generated directory
Quantum ESPRESSO input generation
QE directory structure
Editing QE starter inputs
QE prerequisite stages
2. Convert CIF to input
3. Convert output to input
Structure editing
Pre-flight input validation
Example: VASP SCF starter
Example: QE DOS starter
Recommended workflow
Scientific cautions
Band Structure
Typical workflow
High-symmetry K-path preparation
Symmetry path menu
Symmetry tolerance
K-point density along the path
Generated K-path files
Band calculation: VASP
Band calculation: Quantum ESPRESSO
Band-structure analysis
Band report
Generated outputs
VASP example
Quantum ESPRESSO example
Band-gap analysis
Recommended workflow
Scientific cautions
DOS and PDOS
Open the electronic-structure menu
DOS workflow
Running DOS analysis
DOS report
Fermi-level reference
Spin-polarized DOS
DOS outputs
Example: VASP DOS
Quantum ESPRESSO DOS example
PDOS workflow
VASP requirements for PDOS
Quantum ESPRESSO requirements for PDOS
Running PDOS analysis
Atom selection
Orbital-group selection
p-orbital components
d-orbital components
PDOS report
PDOS output naming
PDOS data export
Spin-polarized PDOS plot
Example: VASP atom-resolved d-PDOS
Example: Quantum ESPRESSO projected DOS
Orbital interpretation
Common problems
Recommended DOS/PDOS workflow
Scientific cautions
Work Function
Open the work-function workflow
VASP workflow
Generating LOCPOT
Choose the slab-normal axis
Planar averaging of LOCPOT
Vacuum regions
Work-function calculation
VASP output report
Generated files
Work-function plot
Vacuum-flatness warning
Example: VASP slab
Quantum ESPRESSO workflow
QE Fermi energy
No QE planar profile found
QE pp.x input
QE saved data
QE average.x input
Automatic QE execution
Manual QE execution
QE unit handling
QE work-function calculation
Example: QE slab
Symmetric versus asymmetric slabs
Common problems
Scientific cautions
Charge-Density Difference
Important
Typical input
Open the CDD workflow
Cube-file information
Plot menu
1. XY center slice
2. XZ center slice
3. YZ center slice
4. All center slices
5. Custom slice position
6. Planar average along z
Color convention
Atomic overlays
Example: adsorption-system CDD
Generating the final QE CDD cube
3D visualization
Interpreting CDD
Common problems
Scientific cautions
Electron Localization Function
Important
Open the ELF workflow
Existing ELF cube
No ELF cube found
Cube information
Plot menu
1. XY center slice
2. XZ center slice
3. YZ center slice
4. All center slices
5. Custom slice position
ELF data files
Atomic overlays
Contour levels
Interpreting ELF
Example: bonding analysis
Example: Quantum ESPRESSO workflow
3D visualization
Common problems
Scientific cautions
Bader Charge Analysis
Important
Typical required files
Open the Bader menu
1. Check the executable and files
2. Prepare the reference density
3. Run Bader analysis
4. Analyze an existing ACF.dat
Output file
Meaning of the columns
Example interpretation
Complete example workflow
Existing ACF.dat example
Common problems
Scientific cautions
AIMD / Trajectory Analysis
Required files
Open the AIMD menu
Time convention
Variable-cell trajectories
1. Trajectory summary
2. Atomic positions versus time
3. Energy versus time
4. Volume and lattice parameters versus time
5. Bond distance versus time
6. Mean-squared displacement
7. Diffusion coefficient
8. Radial distribution function
9. Coordination number versus time
Example: Li-ion AIMD analysis
Recommended AIMD workflow
Scientific cautions
NEB / Transition-State Analysis
Important
Before starting
Open NEB image generation
VASP NEB preparation
VASP production setup
Quantum ESPRESSO NEB preparation
QE CIF inspection images
Running QE NEB
NEB post-processing
Expected directory layout
VASP energy detection
Quantum ESPRESSO energy detection
Mixed-code profiles
Relative-energy profile
Transition-state candidate
Forward activation barrier
Reverse activation barrier
Reaction energy
Generated NEB outputs
Example: VASP diffusion pathway
Example: QE NEB workflow
Common problems
Scientific cautions
Pre-processing
Pre-processing
Calculation Setup
Main setup workflows
Create a new calculation
VASP
Quantum ESPRESSO
CIF to input
Output to input
VASP setup checks
Quantum ESPRESSO setup checks
Pre-flight validation
Related pages
Input Generation
Reciprocal Space and Convergence
Pseudopotentials
Validation
Structure Editing
NEB Pre-processing
Structure Editing
Height and layer analysis
Layer detection
Supported input structures
VASP
Quantum ESPRESSO
[4] Freeze / fix atoms
VASP example
Quantum ESPRESSO example
Choose fixed direction
Examples
How VQkit represents constraints
VASP
Quantum ESPRESSO
Selecting atoms to fix
Selection by height
Example
Custom height
Selection by layers
Selection by atom index
Output file for freeze/fix workflow
VASP
Quantum ESPRESSO
Existing output protection
QE atom ordering and mapping
Example: freeze bottom two VASP layers
Step 1
Step 2
Step 3
Step 4
Step 5
Step 6
Step 7
Example: fix only z motion in QE
Step 1
Step 2
Step 3
Step 4
Step 5
[5] Delete atoms
Quantum ESPRESSO
VASP
Selecting atoms to delete
Selection by atom label/type
Selection by layers
Selection by height
Deletion summary
Delete-atoms output files
VASP
Quantum ESPRESSO
VASP deletion behavior
Quantum ESPRESSO deletion behavior
Example: remove an adsorbate
Step 1
Step 2
Step 3
Step 4
Step 5
Step 6
Step 7
Example: remove the top slab layer
Step 1
Step 2
Step 3
Step 4
Step 5
Important scientific checks after editing
After deletion
After freezing
Height-based selection cautions
Layer tolerance
Recommended workflow
Validation
Meaning of report levels
OK
WARNING
ERROR
INFO
Code detection
VASP pre-flight validation
INCAR checks
ENCUT
EDIFF
Repeated INCAR tags
Spin setup
Ionic-relaxation consistency
POSCAR checks
Cell volume
Species information
Selective dynamics
POTCAR checks
POSCAR versus POTCAR species order
POTCAR variants
ENCUT versus ENMAX
KPOINTS validation
Automatic mesh
Line mode
Explicit k points
HPC job script
VASP example report
Quantum ESPRESSO pre-flight validation
Required QE namelists
ELECTRONS namelist
nat and ntyp
ATOMIC_SPECIES
ATOMIC_POSITIONS
Lattice validation
Plane-wave cutoffs
K_POINTS validation
Automatic mesh
Band-structure path
Relaxation-specific checks
Smearing consistency
Calculation identity
pseudo_dir validation
Pseudopotential file validation
outdir
QE example report
READY logic
READY
READY WITH WARNINGS
NOT READY
What the checker does not validate
Recommended workflow
Scientific responsibility
Pseudopotentials
Why pseudopotential configuration matters
[8] Pseudopotential library setup
1. Configure VASP POTCAR library
How VQkit finds a VASP library
Typical VASP library layouts
Exact element versus variant
2. Configure Quantum ESPRESSO UPF library
QE pseudopotential availability
3. Show configured pseudopotential libraries
4. VQkit private pseudopotential folders
VASP licensing note
[7] Create POTCAR from POSCAR
Required file
Reading species information
Using a previously configured library
POTCAR assembly
Missing potential
Existing POTCAR
Automatic POTCAR creation during calculation setup
Example: VASP Fe-O calculation
Step 1 — Open Pre-processing
Step 2 — Create POTCAR
Step 3 — Confirm detected species
Step 4 — Select the local library
Step 5 — Resolve variants if necessary
Step 6 — Inspect the result
Step 7 — Run pre-flight validation
POTCAR and ENCUT
Example: Quantum ESPRESSO library setup
Step 1 — Open library setup
Step 2 — Select QE
Step 3 — Enter the path
Step 4 — Verify status
Step 5 — Use it in QE setup
Scientific selection of pseudopotentials
Exchange-correlation functional
Valence configuration
Spin-orbit coupling
Consistency across comparative calculations
Cutoff convergence
Common problems
VASP library not configured
Wrong directory level
POTCAR variant not selected
Missing QE UPF file
POSCAR species order changed
Existing POTCAR overwritten unintentionally
Licensing and redistribution
VASP
Quantum ESPRESSO
Recommended workflow
Reciprocal Space and Convergence
[9] Generate band-structure K-path
Supported structure sources
Symmetry tolerance scan
Why symprec matters
Symmetry-standardized path
Interpolation density
VASP path output
Quantum ESPRESSO path output
Built-in fallback path library
Simple cubic
Primitive FCC
Primitive BCC
Hexagonal
Band-path cautions
[10] K-points
Supported structures
VASP
Quantum ESPRESSO
Reciprocal lattice
Automatic k-spacing
Mesh formula
System dimensionality
Vacuum-gap estimation
Automatic dimensionality
2D systems
1D systems
3D systems
Monkhorst-Pack mesh
Gamma-centered mesh
VASP output
Quantum ESPRESSO output
QE Monkhorst-Pack shifts
Irreducible k-points
VASP
Quantum ESPRESSO
Manual k-point mesh
K-point scientific cautions
Mesh density
Metals
DOS
Low-dimensional systems
Supercells
[11] Convergence tests
VASP cutoff preparation
Required files
Cutoff values
Output directory
Quantum ESPRESSO cutoff preparation
Default ecutwfc values
ecutrho ratio
Output structure
Execution modes
Prepare only
Generate HPC scripts
Run directly
Analyze completed cutoff calculations
Energy extraction
VASP
Quantum ESPRESSO
Reference energy
Recommended cutoff logic
Generated convergence outputs
Example: VASP cutoff convergence
Step 1
Step 2
Step 3
Step 4
Step 5
Step 6
Step 7
Step 8
Example: QE cutoff convergence
Step 1
Step 2
Step 3
Step 4
Step 5
Step 6
Step 7
Step 8
Convergence-test cautions
Only one parameter at a time
Geometry
Pseudopotential dependence
Property dependence
K-point convergence
Recommended workflow
NEB Pre-processing
NEB concept
Open the NEB image generator
VASP NEB preparation
Final structure
Number of intermediate images
Output folder
VASP endpoint requirements
VASP interpolation cautions
Recommended VASP workflow
Quantum ESPRESSO NEB preparation
Endpoint inputs
Endpoint consistency
Intermediate-image count
QE NEB output file
QE CIF inspection images
Visual validation
What to inspect in every image
QE execution
Review before running QE NEB
Climbing-image NEB
Number of images
Too few images
Too many images
Cell consistency
Periodic boundary conditions
Atom ordering
Endpoint optimization
VASP preparation after interpolation
Quantum ESPRESSO preparation after interpolation
NEB convergence
Transition-state interpretation
Recommended VASP example
Step 1
Step 2
Step 3
Step 4
Step 5
Step 6
Step 7
Step 8
Step 9
Recommended QE example
Step 1
Step 2
Step 3
Step 4
Step 5
Step 6
Step 7
Step 8
Step 9
Step 10
Connection to NEB post-processing
Scientific cautions
Recommended workflow
Post-processing
Post-processing
General Calculation Analysis
Example
Basic workflow
Step 1 — Enter the calculation directory
Step 2 — Open Post-processing
Step 3 — Choose General calculation analysis
Information reported
Code detection
VASP detection
Quantum ESPRESSO detection
Possible code labels
Calculation-type detection
VASP calculation types
Quantum ESPRESSO calculation types
VASP status detection
Completed
Converged / finalization not detected
Running or incomplete
No completed calculation detected
Quantum ESPRESSO status detection
QE XML sources
XML completion status
QE text-output status
Input/output association
VASP total-energy extraction
Meaning of the VASP energy
Quantum ESPRESSO total-energy extraction
VASP Fermi-level extraction
Quantum ESPRESSO Fermi-level extraction
Example: completed VASP SCF
Example: completed QE SCF
Example: incomplete calculation
Interpreting the status correctly
Completed
Converged / finalization not detected
Running or incomplete
Failed
Mixed directories
Why the summary is useful
Recommended post-processing sequence
Scientific cautions
Completion is not convergence
Last energy is not always the desired energy
Cross-code energy comparison
Fermi level interpretation
Summary limitations
Recommended practice
Structural Analysis
Overview
VASP example
Quantum ESPRESSO example
Final-structure detection
VASP
Quantum ESPRESSO
Optimized structure / lattice / volume
Lattice-vector lengths
Cell angles
Cell volume
Representative output
Converting the final structure to a new input
Bond-length analysis
Periodic boundary conditions
Distance calculation
Representative output
CSV output
Choosing a bond cutoff
Bond-angle analysis
Geometry
Representative output
CSV output
Atomic-height analysis
Projected coordinate
Representative output
CSV output
Layer analysis
Clustering logic
Representative output
CSV output
Using layer analysis for slab systems
Choosing the layer tolerance
Example: analyze a relaxed VASP slab
Step 1
Step 2
Step 3
Step 4
Step 5
Step 6
Example: analyze a relaxed QE structure
Minimum-image convention
Scientific cautions
Geometric cutoff is not a bond definition
Bond angles depend on the cutoff
Layer analysis assumes a-b is the surface plane
Final structure may not be converged
Cell changes matter
Recommended workflow
Generated files
Electronic Structure
General workflow
DOS - VASP
Energy reference
VASP DOS outputs
DOS - Quantum ESPRESSO
Projected DOS (PDOS)
Atom selection
Orbital groups
Spin-resolved PDOS
PDOS output filenames
Band structure - VASP
High-symmetry labels
Band structure - Quantum ESPRESSO
Band outputs
Spin-polarized bands
Band-gap analysis
Required data
Metallic / gapless classification
Semiconductor / insulator analysis
Direct gap
Representative output
Band-gap output
Band-gap cautions
Fermi energy
VASP
Quantum ESPRESSO
Representative output
Work function
VASP work function
Vacuum windows
Vacuum-flatness warning
Quantum ESPRESSO work function
QE potential units
Work-function outputs
Relationship between the six menu items
DOS
PDOS
Band structure
Band gap
Fermi energy
Work function
Recommended analysis sequence
Common cautions
Fermi-energy alignment
Spin polarization
DOS versus band gap
Band path
Work function
Generated files summary
DOS
PDOS
Band structure
Band gap
Work function
Charge Density, Bader Charge, and ELF
Charge-density difference
Preferred CDD filenames
No cube file found
CDD cube parsing
Density units
CDD plotting menu
Center slices
Custom slice
Planar average
CDD color convention
CDD outputs
Three-dimensional visualization
CDD interpretation cautions
Bader charge analysis
External dependency
Bader file-status check
Reference-density preparation
Running Bader analysis
Reference-density selection
Analyzing an existing ACF.dat
POTCAR ZVAL and net charge
Example
Bader output
Additional ACF information
Bader interpretation cautions
Electron localization function
Preferred filenames
ELF range
ELF plotting menu
Custom ELF slice
ELF contours
QE ELF preparation
ELF outputs
Three-dimensional ELF
Relationship between CDD, Bader, and ELF
CDD
Bader charge
ELF
Recommended combined workflow
Tutorial links
Energetics and Thermodynamics
Detected calculation and status
[1] Atom / molecule adsorption energy
General adsorption-energy expression
Isolated-atom reference
Molecular reference for atomic adsorption
Intact molecular adsorption
Adsorption-energy output
Adsorption-energy cautions
[2] Doping formation energy
Substitutional doping
Interstitial doping
Doping output
Chemical-potential caution
[3] NEB / transition-state analysis and plot
Expected directory layout
VASP image energies
Quantum ESPRESSO image energies
Mixed-code image sets
Relative energy
Transition-state candidate
Forward activation barrier
Reverse activation barrier
Reaction energy
NEB outputs
NEB scientific caution
[4] Surface energy
Surface treatment
Surface area
Energy inputs
Surface-energy units
Surface-energy output
Symmetric versus asymmetric slabs
[5] Single-atom vacancy formation energy
Vacancy output
Vacancy-energy caution
Common requirements for energetic comparisons
Energy versus free energy
Recommended workflow
Generated files summary
Adsorption
Doping
NEB
Surface energy
Vacancy
AIMD / Trajectory Analysis
General AIMD requirements
Time-step detection
Time convention
Variable-cell / NPT trajectories
Common XDATCAR prompt
Coordinate handling
Periodic unwrapping
[1] Trajectory summary
Output directory
Representative summary
[2] Atomic position coordinates vs time
Atom selection
Coordinate output
Output directory
Why unwrapped coordinates matter
[3] Energy vs time
OSZICAR parsing
OUTCAR fallback
Output directory
Scientific interpretation
[4] Volume / lattice parameters vs time
Output directory
[5] Bond distance vs time
Output directory
[6] Mean-square displacement (MSD)
Atom selection
MSD definition
Output directory
Variable-cell caution
[7] Diffusion coefficient
Einstein relation
Dimensionality
Fit range
Diffusion coefficient
Fit quality
Output directory
Diffusion-analysis caution
[8] Radial distribution function (RDF)
RDF definition
Maximum radius
Bin width
Output directory
RDF interpretation
[9] Coordination number vs time
Frame statistics
Output directory
Coordination cutoff
Atom and group selection
Position analysis
Group analyses
Example: Li-ion diffusion
Step 1
Step 2
Step 3
Step 4
Step 5
Step 6
Step 7
Step 8
Example: bond-breaking trajectory
Example: liquid structure
Output directory summary
Trajectory summary
Atomic positions
Energy
Cell / volume
Bond distance
MSD
Diffusion
RDF
Coordination
Plot generation
Important scientific cautions
Equilibration
Temperature stability
Trajectory length
Finite-size effects
Time-step choice
Variable-cell effects
Diffusion regime
Recommended AIMD analysis sequence
Batteries
Cathode material analysis
[1] Average Li insertion voltage
[2] Theoretical specific capacity
[3] Lithiation formation / tie-line energy
[4] Volume change on lithiation / delithiation
[5] Ideal specific-energy estimate
[6] Dilute-limit Li diffusivity estimate
[7] Cathode equations and reference
Anode material analysis
[1] Anode theoretical specific capacity
[2] Average Li intercalation voltage / OCV
[3] Carbon-anode formation energy
[4] Volume expansion on lithiation
[5] Li diffusion-barrier summary
[6] Anode equations and scientific notes
Chemical-formula mass parser
Reference consistency
Li metal reference
Formula-unit normalization
0 K approximation
Cathode stability versus full phase stability
Diffusion caution
Cathode
Anode
Recommended cathode workflow
Recommended anode workflow
Connection to other VQkit modules
NEB
AIMD diffusion
Electronic structure
Structural changes
Current scope
Summary
Cathodes
Anodes
Catalysis
Computational hydrogen electrode
[1] ORR free-energy analysis (CHE)
Input modes
Adsorption free energies
CHE step spans
Limiting potential
ORR outputs
[2] OER free-energy analysis (CHE)
ORR/OER free-energy diagrams
[3] HER analysis
DFT adsorption energy
Thermochemical correction
Interpretation
HER outputs
[4] CO2RR analysis
CO pathway
Formate pathway
Potential and pH corrections
Limiting potential
[5] NRR analysis (CHE)
Incremental free energies
NRR outputs
Custom NRR pathway
[6] CO reduction (CORR) analysis
[7] Vibrational frequency analysis
Supported sources
Mode classification
Zero-point energy
Finite-temperature vibrational terms
Low-frequency cutoff
Outputs
Imaginary-mode caution
[8] Orbital center (s/p/d)
Spin-polarized calculations
Integration windows
Atom selection
Required VASP data
Output
Current backend scope
Comparison rule
Catalysis workflow relationships
Electronic structure
Charge and bonding
Reaction barriers
AIMD
Recommended ORR/OER workflow
Recommended HER workflow
Recommended CO2RR workflow
Recommended NRR/CORR workflow
Thermochemistry consistency
Scientific limitations
Summary
Mechanical / Structural Properties
Elastic tensor
Voigt strain convention
Default strain grid
[1] Prepare elastic calculations
Source structures
Metric lattice-family detection
General elastic mode
Symmetry-reduced mode
Energy-strain method
Energy-strain physics
VASP preparation
Quantum ESPRESSO preparation
Output directories
Manifest file
Stress-strain method
Stress-strain accuracy
[2] Analyze completed elastic calculations
Energy-strain fitting
Stress-strain fitting
Raw stress stiffness tensor
Elastic stiffness tensor
Compliance tensor
Voigt-Reuss-Hill properties
Young’s modulus
Poisson ratio
Pugh ratio
Elastic anisotropy
Mechanical stability
Mechanical output summary
[3] Directional elasticity: high-accuracy 3D plots
Input sources
Positive-definite requirement
Young’s modulus
Linear compressibility
Shear modulus
Poisson ratio
High-resolution grid
ELATE-compatible optimization
Automatic directional extrema
Directional output directory
Directional summary
Recommended elastic workflow
Energy-strain versus stress-strain
Energy-strain
Stress-strain
Scientific cautions
Small-strain regime
Internal relaxation
Symmetry
Convergence
Stability
Summary
Phonon-Derived Transport Properties
[1] Phonon group velocity
Supported dispersion-table formats
Phonopy band.dat
Rectangular table
Simple branch-block table
Source-unit selection
Group-velocity conversion
Segment-aware differentiation
Branch-resolved velocities
Acoustic-mode estimate near Gamma
Representative output
Acoustic RMS velocity
Group-velocity cautions
[2] Gruneisen parameter
Gruneisen menu
[1] gruneisen_band.dat
Acoustic RMS Gruneisen parameter
Two-volume Gruneisen calculation
Non-positive frequencies
Folder-based workflow
Volume-span warning
Gruneisen outputs
Scientific interpretation
[3] Debye temperature
Automatic Debye workflow
Acoustic velocity
Structure detection
Velocity-based Debye temperature
Automatic Debye output
Maximum-frequency estimate
Manual acoustic-velocity mode
Relationship among the three descriptors
Group velocity
Gruneisen parameter
Debye temperature
Recommended workflow
Scientific cautions
Phonon stability
q-path dependence
Acoustic fitting
Volume perturbation
Branch correspondence
Debye-model limitation
Thermal conductivity
Generated files summary
Group velocity
Acoustic Gruneisen RMS
Mode-resolved Gruneisen parameter
Debye temperature
Summary
Supercapacitor
[1] Quantum capacitance from DOS
DOS source
VASP
Quantum ESPRESSO
Spin-polarized DOS
Fermi-Dirac derivative
Effective DOS
Area conversion
Electrode-area input
Automatic structure detection
Manual area
Temperature
Potential modes
Single potential
Potential range
Potential-dependent output
Quantum-capacitance summary
Plots
Low-temperature limit
Example quantum-capacitance workflow
Step 1
Step 2
Step 3
Step 4
Step 5
Step 6
Step 7
Step 8
[2] Total interfacial capacitance
Input
Physical interpretation
[3] Show equations / conventions
Quantum capacitance versus double-layer capacitance
Quantum capacitance
Double-layer capacitance
DOS convergence
Energy window
Electrode area
One-sided versus two-sided electrodes
Potential convention
Temperature dependence
Supercapacitor limitations
Pseudocapacitive materials
Recommended workflow
Connection to other VQkit modules
Electronic DOS
Structural area
Charge redistribution
Generated files summary
Quantum capacitance data
Quantum capacitance summary
Potential-dependent plot
Summary
Reference
Gallery
Pre-processing examples
Calculation preparation
VASP calculation setup
Quantum ESPRESSO calculation setup
Band-structure preparation
NEB preparation
Post-processing examples
General calculation analysis
Structural analysis
Electronic structure
Density of states
Band structure
Work function
Additional gallery topics
Resources
Electronic-structure software
VASP
Quantum ESPRESSO
Scientific Python ecosystem
NumPy
SciPy
Matplotlib
spglib
SeeK-path
Related tools
Pseudopotential resources
Documentation resources
Licensing and citation
Citation
Downloads
Current release
VQkit 1.1
Recommended installation package
Installable wheel
Source distribution
Source ZIP
Complete software package
Package selection
Official download location
Verification
Release Notes
VQkit 1.0
Acknowledgments
Electronic-structure software
Scientific Python ecosystem
Development and testing
Community
Citation and third-party software
VQkit
Index
Index