ASE
About
Installation
Tutorials
Modules
The Atoms object
Units
File input and output
Building things
Equation of state
Collections
The data module
Structure optimization
Molecular dynamics
Constraints
Using the spacegroup subpackage
Building neighbor-lists
Geometry tools
A database for atoms
Nudged elastic band
Genetic Algorithm
ASE’s GUI
General crystal structures and surfaces
Nanoparticles and clusters
Visualization
Calculators
Density Functional Theory
Brillouin zone sampling
Maximally localized Wannier functions
Density of states
Band gap
STM images
Bader Analysis
Vibration analysis
Phonon calculations
Phase diagrams and Pourbaix diagrams
Thermochemistry
Utillity functions and classes
Parallel calculations
Dimer method
The Atom object
Electron transport
QMMM
Command line tool
Tips and tricks
Gallery
Release notes
Contact
Development
Frequently Asked Questions
ASE
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Density Functional Theory
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Brillouin zone sampling
Monkhorst-Pack
Special points in the Brillouin zone
Band structure
Interpolation
High symmetry paths
Chadi-Cohen
Maximally localized Wannier functions
Introduction
The Wannier class
Density of states
More details
Band gap
STM images
Bader Analysis
Documentation
v: 3.17.0
Versions
3.18.0b1 (development)
3.17.0 (latest stable)