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: 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: 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: 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.

  • evgraf: A python library for crystal reduction (i.e. finding primitive cells), and identification and symmetrization of structures with inversion pseudosymmetry.

  • FHI-vibes: A python package for calculating and analyzing the vibrational properties of solids from first principles. FHI-vibes bridges between the harmonic approximation and fully anharmonic molecular dynamics simulations. FHI-vibes builds on several existing packages including ASE, and provides a consistent and user-friendly interface.

  • gpatom: APython package which provides several tools for geometry optimisation and related tasks in atomistic systems using machine learning surrogate models. gpatom is an extension to the Atomic Simulation Environment.

  • 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.

  • 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.

  • 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.

  • Wulffpack: 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.