Other projects using ASE¶
This is a list of software packages that use ASE. These could well be of interest to ASE users in general. If you know of a project which should be listed here, but isn’t, please open a merge request adding link and descriptive paragraph.
COGEF: COnstrained Geometries simulate External Force. This package is useful for analysing properties of bond-breaking reactions, such as how much force is required to break a chemical bond.
icet: The integration cluster expansion toolkit. icet is a flexible and extensible software package for constructing and sampling alloy cluster expansions. It supports a wide range of regression and validation techniques, and includes a Monte Carlo module with support for many different thermodynamic ensembles.
hiphive: hiPhive is a tool for efficiently extracting high-order force constants. It is interfaced with ASE to enable easy integration with first-principles codes. hiphive also provides an ASE-style calculator to enable sampling of force constant expansions via molecular dynamics simulations.
atomicrex: atomicrex is a versatile tool for the construction of interatomic potential models. It includes a Python interface for integration with first-principles codes via ASE as well as other Python libraries.