Skip to main content
Back to top
Ctrl
+
K
GitLab
About
Installation
Tutorials
Introduction Examples
ASE Introduction: Nitrogen on copper
Atoms and calculators
Manipulating Atoms
Nanoparticle
Python Examples
What is Python?
Numeric arrays in Python
ASE Tutorials
ASE Databases: An Introduction
ASE Databases: Surface adsorption study
Atomization energy
Dimensionality analysis
EOS: Introduction to the Equation of state
EOS: Calculating Delta-values
Equilibrating a box of acetonitrile with MD
Equilibrating a TIPnP Water Box
Global optimization: Constrained minima hopping
Lattice constants using EOS and the stress tensor
Molecular dynamics
NEB: Dissociation of a molecule using the NEB method
NEB with IDPP: Image Dependent Pair Potential for improved interpolation of NEB initial guess
NEB and Dimer method for Self-diffusion on the Al(110) surface
Partly occupied Wannier Functions
Getting started (legacy format)
External calculators
Structure optimization:
H
2
O
Crystals and band structure
Tutorials (legacy format)
Surface diffusion energy barriers using the Nudged Elastic Band (NEB) method
Surface diffusion energy barriers using ASE constraints
Dissociation of a molecule using the NEB method
Tools for defect calculations
ASE for QM/MM Simulations
Molecular vibrations
Modules
The Atoms object
The Cell object
Units
File input and output
Format Specific Options
Trajectory files
ULM files
Setting up an OPLS force field calculation
Building things
Surfaces
Tools for building things
Separation of structures
Equation of state
Chemical formula type
Chemical symbols
Collections
The data module
Structure optimization
Molecular dynamics
Constraints
Filters
Using the spacegroup subpackage
Building neighbor-lists
Geometry tools
A database for atoms
Minimum energy path
Nudged elastic band
Dimer method
ASE’s GUI
ase-gui basics and command line options
Edit
View
Tools
Setup
Calculate
Bravais lattices
Nanoparticles and clusters
Visualization
Calculators
EAM
Pure Python EMT calculator
ABINIT
Amber
CASTEP
CP2K
CRYSTAL14
Demon
deMon-Nano
DFTB+
DMol3
Elk
Espresso
exciting
FHI-aims
FLEUR
GAMESS-US
Gaussian
Gromacs
GULP
Harmonic calculator
Communication with calculators over sockets
Jacapo - ASE python interface for Dacapo
KIM
LAMMPS Calculators
LAMMPS
LAMMPSlib
Mopac
NWChem
Octopus
ONETEP
OpenMX
ORCA
PLUMED
psi4
Q-Chem
SIESTA
TURBOMOLE
Tersoff Calculator
VASP
QMMM
Checkpointing
Finite-Difference Calculator
Logging Calculator
Mixing Calculators
DFT-D3
Other built-in calculators
Stuff for testing things
ACE-Molecule
Density Functional Theory
Brillouin zone sampling
Brillouin zone data
Maximally localized Wannier functions
Density of states
Band gap
STM images
Bader Analysis
Vibration analysis
Vibrational modes
Infrared intensities
Resonant and non-resonant Raman spectra
Evaluation of Franck-Condon factors
Phonon calculations
Phase diagrams and Pourbaix diagrams
Spectrum tools
Density of states collections
Density of states data
Thermochemistry
Utillity functions and classes
Note
Parallel calculations
The Atom object
Electron transport
Command line tool
Tips and tricks
Gallery
Release notes
Changelog
Contact
ASE ecosystem
Development
How to contribute
Coding Conventions
Writing documentation
How to add an example
Writing changelog
Adding new calculators
Making movies
New release
Testing the code
Bugs!
License
Translate ASE
ASE enhancement proposals
Labels for atoms
Calculator interface proposal
Frequently Asked Questions
Events
Mainz 2026: ASE Workshop
Lausanne 2025: ASE Workshop
Daresbury 2023: ASE Workshop and Tutorials
Chalmers 2019: ASE Workshop
Indices
General Index
Python Module Index
.rst
.pdf
Spectrum tools
Spectrum tools
#
Density of states collections
More details
Density of states data
More details
