The code is freely available under the GNU LGPL license. 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 Units Changing the CODATA version File input and output 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 Chemical formula type Chemical symbols Collections 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 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 General crystal structures and surfaces Example Available crystal lattices Usage Defining new lattices Nanoparticles and clusters Examples Creating a nanoparticle Visualization Viewer for Jupyter notebooks Plotting iso-surfaces with Mayavi Matplotlib Calculators Supported calculators Calculator keywords 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 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 Symmetry equivalence checker Symmetry analysis Phonons Parallel calculations Dimer method The Atom object Getting an Atom from an Atoms object Electron transport QMMM Explicit Interaction QMMM Simple, subtractive QMMM calculations Force-based QM/MM
Larsen, Ask Hjorth, Jens Jørgen Mortensen, Jakob Blomqvist, Ivano E. Castelli, Rune Christensen, Marcin Dułak, Jesper Friis et al. "The atomic simulation environment—a Python library for working with atoms." Journal of Physics: Condensed Matter 29, no. 27 (2017): 273002.
crystal structure, ASE, atomic simulation,
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