Modules¶
See also
Presentation about ASE: ase-talk.pdf
- The Atoms object
- The Cell object
- Units
- File input and output
- Building things
- Equation of state
- Chemical formula type
- Chemical symbols
- Collections
- The data module
- Structure optimization
- Molecular dynamics
- 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
- Using the spacegroup subpackage
- Building neighbor-lists
- 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
- Minimum energy path
- Genetic Algorithm
- ASE’s GUI
- Bravais lattices
- General crystal structures and surfaces
- Nanoparticles and clusters
- Visualization
- Calculators
- Density Functional Theory
- Vibration analysis
- Phonon calculations
- Phase diagrams and Pourbaix diagrams
- Spectrum tools
- Thermochemistry
- Utillity functions and classes
- Parallel calculations
- The Atom object
- Electron transport
- QMMM