Introduction: | Generel introduction to ASE |
Python: | Introduction to the python programming language |
Atoms: | Definitions of atoms |
ListOfAtoms: | Definition of collections of atoms |
Units: | How units are handled in ASE |
Calculators: | Introduction to the ASE Calculator object |
Dynamics: | Structure optimization and molecular dynamics. |
Trajectories: | Trajectories for atomic positions and related information from molecular
dynamics. |
IO: | Support for different file formats. |
Visualization: | Visualization of various kinds. |
Filters: | Filters for keeping atoms fixed, Nudged Elastic Band filter and more. |
Tools: | ASE collection of tools. |
Utilities: | ASE utility functions: Baysean Error Estimate. Geometry transformations. Fitting
of equations of state. Crystal structure setup modules. |
Analysis: | Various kind of Analysis, including vibrational analysis, STM simulation, Bader Analysis
and
more. |
Observer pattern: |
| A frequent used design pattern in object oriented programming. |
Electronic Structure: |
| Classes for electronic structure analysis. |