ASE ecosystem
=============

This is a list of software packages related to ASE or using 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.

.. 
  Listed in alphabetical order, for want of a better approach.

 * `atomicrex <https://atomicrex.org/>`_:
   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.

 * `CLEASE <https://gitlab.com/computationalmaterials/clease#clease>`_:
    CLuster Expansion in Atomic Simulation Environment (CLEASE) is a package 
    that automates the cumbersome setup and construction procedure of cluster 
    expansion (CE). It provides a comprehensive list of tools for specifying 
    parameters for CE, generating training structures, fitting effective cluster 
    interaction (ECI) values and running Monte Carlo simulations.

 * `COGEF <https://cogef.gitlab.io/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.

 * `hiphive <https://hiphive.materialsmodeling.org>`_:
   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.

 * `icet <https://icet.materialsmodeling.org/>`_:
   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.

 * `Sella <https://github.com/zadorlab/sella>`_:
   Sella is a saddle point refinement (optimization) tool which uses
   the `Optimize <ase/optimize.html>`_ API. Sella supports minimization and
   refinement of arbitrary-order saddle points with constraints.
   Additionally, Sella can perform intrinsic reaction coordinate (IRC)
   calculations.

 * `Wulffpack <https://wulffpack.materialsmodeling.org/>`_:
   Python package for making Wulff constructions, typically for finding
   equilibrium shapes of nanoparticles. WulffPack constructs both continuum 
   models and atomistic structures for further modeling with, e.g., molecular 
   dynamics or density functional theory.


