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Introduction: Nitrogen on copper
Atoms and calculators
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Manipulating atoms
Structure optimization:
H
2
O
Crystals and band structure
Nanoparticle
Tutorials
What is Python?
Numeric arrays in Python
Atomization energy
Equation of state (EOS)
Finding lattice constants using EOS and the stress tensor
Surface adsorption study using the ASE database
Constrained minima hopping (global optimization)
Optimization with a Genetic Algorithm
Genetic algorithm Search for stable FCC alloys
Determination of convex hull with a genetic algorithm
Genetic algorithm search for bulk crystal structures
Genetic algorithm search for molecular crystal structures
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
Image Dependent Pair Potential for improved interpolation of NEB initial guess
Self-diffusion on the Al(110) surface using the NEB and Dimer method
Introduction to ASE databases
Molecular dynamics
Equilibrating a TIPnP Water Box
Equilibrating an MD box of acetonitrile
Tools for defect calculations
ASE for QM/MM Simulations
Dimensionality analysis
Calculating Delta-values
Partly occupied Wannier Functions
Molecular vibrations
Examples
Introduction Examples
ASE Introduction: Nitrogen on copper
Atoms and calculators
Manipulating Atoms
Nanoparticle
Python Examples
Numeric arrays in Python
What is Python?
ASE Tutorials
Finding lattice constants using EOS and the stress tensor
Equilibrating an MD box of acetonitrile
Surface adsorption study using the ASE database
Atomization energy
Constrained minima hopping (global optimization)
Introduction to ASE databases
Calculating Delta-values
Dimensionality analysis
Molecular dynamics
NEB with IDPP: Image Dependent Pair Potential for improved interpolation of NEB initial guess
Equation of state (EOS)
Equilibrating a TIPnP Water Box
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
Genetic Algorithm
ASE’s GUI
ase-gui basics and command line options
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Bravais lattices
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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
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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
ASE Workshop 2019
Indices
General Index
Python Module Index
Lite1.4 May 2026