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ase
ASE module
ase.atom
ase.atoms
ase.calculators
Energy, force and stress calculators.
ase.calculators.abinit
ase.calculators.aims
ase.calculators.ase_qmmm_manyqm
ase.calculators.castep
ase.calculators.dftb
ase.calculators.eam
ase.calculators.emt
Effective Medium Theory
ase.calculators.exciting
ase.calculators.fleur
ase.calculators.gromacs
ase.calculators.jacapo
ASE python interface for Dacapo
ase.calculators.lammps
ase.calculators.LAMMPSrun
ase.calculators.nwchem
ase.calculators.siesta
ase.calculators.turbomole
ase.calculators.vasp
ase.constraints
Constraining some degrees of freedom
ase.data
ase.db
ase.db.core
ase.dft
Tools specific to DFT calculators
ase.dft.bandgap
Band gap
ase.dft.dos
Density of states
ase.dft.kpoints
Brillouin zone sampling
ase.dft.wannier
Maximally localized Wannier functions
ase.dimer
ase.ga
Genetic Algorithm Optimization
ase.gui
Simple graphical user-interface for ASE.
ase.infrared
ase.io
File input-output module
ase.io.opls
OPLS force field
ase.io.trajectory
Trajectory input-output module
ase.lattice
ase.lattice.spacegroup
ase.lattice.surface
ase.md
Molecular Dynamics
ase.md.langevin
ase.md.npt
ase.md.nptberendsen
ase.md.nvtberendsen
ase.md.verlet
ase.neb
Nudged Elastic Band method.
ase.optimize
Structure Optimization
ase.optimize.basin
ase.optimize.bfgslinesearch
ase.optimize.fire
ase.optimize.lbfgs
ase.optimize.mdmin
ase.optimize.qn
Quasi-Newton
ase.optimize.sciopt
ase.parallel
ase.phasediagram
ase.phonons
ase.structure
ase.test
ase.thermochemistry
Thermochemistry module
ase.transport
Electron transport
ase.units
ase.utils
ase.utils.geometry
ase.vibrations
ase.visualize
ase.visualize.mlab
ase.visualize.vtk
b
basics
c
calculate
e
edit
s
setup
t
tools
v
view
vtk
Use of the Visualization Toolkit.
ASE
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