Modules

Quick links:

ase (Atom)	ase (Atoms)	build	cell
calculators	collections	constraints	db
dft	data	formula	ga
geometry	gui	io	lattice
md	neb	neighborlist	optimize
parallel	phasediagram	phonons	spacegroup
spectrum	symbols	transport	thermochemistry
units	utils	vibrations	visualize

See also

• Tutorials

• Command line tool

• Source code

• Presentation about ASE: ase-talk.pdf

• List of removed features

List of all modules:

• The Atoms object
  • Working with the array methods of Atoms objects
  • Unit cell and boundary conditions
  • Special attributes
  • Adding a calculator
  • List-methods
  • Other methods
  • List of all Methods
• The Cell object
  • Cell
• Units
  • Changing the CODATA version
• File input and output
  • read()
  • iread()
  • write()
  • read_cube_data()
  • Examples
  • Adding a new file-format to ASE
• Building things
  • Surfaces
  • Tools for building things
  • Separation of structures
  • Molecules
  • Common bulk crystals
  • Nanotubes
  • Graphene nanoribbons
  • Attaching structures
• Equation of state
  • EquationOfState
  • calculate_eos()
• Chemical formula type
  • Formula
• Chemical symbols
  • Symbols
• Collections
  • Collection
  • S22 database of weakly interacting dimers and complexes
  • DeltaCodesDFT
  • G2 neutral test set of molecules
• The data module
  • Atomic data
  • Molecular data
  • S22, s26, and s22x5 data
• Structure optimization
  • Local optimization
  • Preconditioned optimizers
  • Global optimization
• Molecular dynamics
  • Choosing the time step
  • File output
  • Logging
  • Constant NVE simulations (the microcanonical ensemble)
  • Constant NVT simulations (the canonical ensemble)
  • Constant NPT simulations (the isothermal-isobaric ensemble)
  • Velocity distributions
  • Post-simulation Analysis
• Constraints
  • The FixAtoms class
  • The FixBondLength class
  • The FixBondLengths class
  • The FixLinearTriatomic class
  • The FixedLine class
  • The FixedPlane class
  • The FixedMode class
  • The FixCom class
  • The Hookean class
  • The ExternalForce class
  • The FixInternals class
  • Combining constraints
  • Making your own constraint class
  • The Filter class
  • The UnitCellFilter class
  • The StrainFilter class
  • The ExpCellFilter class
  • The FixSymmetry class
• Using the spacegroup subpackage
  • Examples of setting up bulk structures
  • The Spacegroup class
  • Getting a reduced atomic basis
• Building neighbor-lists
  • API
• Geometry tools
  • Cell
  • cell_to_cellpar()
  • cellpar_to_cell()
  • complete_cell()
  • conditional_find_mic()
  • distance()
  • find_mic()
  • get_angles()
  • get_angles_derivatives()
  • get_dihedrals()
  • get_dihedrals_derivatives()
  • get_distances()
  • get_distances_derivatives()
  • get_duplicate_atoms()
  • get_layers()
  • is_minkowski_reduced()
  • is_orthorhombic()
  • minkowski_reduce()
  • orthorhombic()
  • permute_axes()
  • wrap_positions()
  • Analysis tools
• A database for atoms
  • What’s in the database?
  • ase db
  • Integration with other parts of ASE
  • Browse database with your web-browser
  • Python Interface
  • Running a PostgreSQL server
  • Running a MySQL server
• Nudged elastic band
  • The NEB class
  • Interpolation
  • Trajectories
  • Restarting
  • Climbing image
  • Scaled and dynamic optimizations
  • Parallelization over images
  • Using Shared Calculators
  • Analysis of output
  • AutoNEB
• Genetic Algorithm
  • Optimization with a Genetic Algorithm
  • Determination of convex hull with a genetic algorithm
  • Genetic algorithm Search for stable FCC alloys
  • Genetic algorithm search for bulk crystal structures
  • Genetic algorithm search for molecular crystal structures
• ASE’s GUI
  • ase-gui basics and command line options
  • Edit
  • View
  • Tools
  • Setup
  • Calculate
• Bravais lattices
  • BravaisLattice
• General crystal structures and surfaces
  • Example
  • Available crystal lattices
  • Usage
  • Defining new lattices
• Nanoparticles and clusters
  • Examples
  • Creating a nanoparticle
• Visualization
  • view()
  • Viewer for Jupyter notebooks
  • Plotting iso-surfaces with Mayavi
  • Matplotlib
• Calculators
  • Supported calculators
  • Calculator keywords
  • Calculator interface
  • Electronic structure calculators
• Density Functional Theory
  • Brillouin zone sampling
  • 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
  • Example
  • List of all Methods
• Phase diagrams and Pourbaix diagrams
  • PhaseDiagram
  • Pourbaix diagrams
• Spectrum tools
  • Density of states collections
  • Density of states data
• Thermochemistry
  • Ideal-gas limit
  • Harmonic limit
  • Hindered translator / hindered rotor model
  • Crystals
  • Background
• Utillity functions and classes
  • X-ray scattering simulation
  • opencew()
  • seterr()
  • plural()
  • formula_hill()
  • formula_metal()
  • convert_string_to_fd()
  • workdir()
  • Timer
  • timer
  • Symmetry equivalence checker
  • Symmetry analysis
  • Phonons
• Parallel calculations
  • paropen()
  • parprint()
  • broadcast()
  • parallel_function()
  • parallel_generator()
• Dimer method
  • DimerControl
  • MinModeAtoms
  • MinModeTranslate
  • DimerEigenmodeSearch
• The Atom object
  • Atom
  • Getting an Atom from an Atoms object
• Electron transport
  • TransportCalculator
• QMMM
  • Explicit Interaction QMMM
  • Simple, subtractive QMMM calculations
  • Force-based QM/MM
• Legacy functionality