Modules

ase (Atom) ase (Atoms) build cell calculators collections constraints db dft

data filters formula ga geometry gui io lattice

md mep neighborlist optimize parallel phasediagram phonons spacegroup

spectrum symbols transport thermochemistry units utils vibrations visualize

See also

• Tutorials

• Command line tool

• Source code

• 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
  • Adding a new file-format in a plugin package
• 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
  • Optimizer
  • Local optimization
  • Preconditioned optimizers
  • Global optimization
  • Transition state search
• 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)
  • Contour Exploration
  • 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 FixSubsetCom class
  • The Hookean class
  • The ExternalForce class
  • The FixInternals class
  • Combining constraints
  • Making your own constraint class
  • The FixSymmetry class
• Filters
  • The Filter class
  • The UnitCellFilter class
  • The StrainFilter class
  • The ExpCellFilter class
  • The FrechetCellFilter 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
• Minimum energy path
  • Nudged elastic band
  • Dimer method
• Genetic Algorithm
• 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 configuration
• 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
  • PhaseDiagram.plot()
  • PhaseDiagram.decompose()
  • 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
  • Note
  • 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()
• The Atom object
  • Atom
  • Getting an Atom from an Atoms object
• Electron transport
  • TransportCalculator