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 extendable 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.

  • Sella: Sella is a saddle point refinement (optimization) tool which uses the Optimize API. Sella supports minimization and refinement of arbitrary-order saddle points with constraints. Additionally, Sella can perform intrinsic reaction coordinate (IRC) calculations.