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.

  • abTEM: abTEM provides a Python API for running simulations of (scanning) transmission electron microscopy images and diffraction patterns.

  • ACAT: ACAT is a Python package for atomistic modelling of metal or alloy heterogeneoues catalysts. ACAT provides automatic identification of adsorption sites and adsorbate coverages for a wide range of surfaces and nanoparticles. ACAT also provides tools for structure generation and global optimization of catalysts with and without adsorbates.

  • AGOX: The Atomistic Global Optimization X package contains a collection of tools for global optimization of atomic systems. The package allows running a variety of standard global optimization algorithms, such as random structure search, basin-hopping in addition to machine-learning enhanced algorithms like GOFEE. Any ASE calculator can be used as the objective function for the optimization.

  • 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.

  • CHGNet: A pretrained universal neural network potential for charge-informed atomistic modeling

  • 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.

  • DebyeCalculator: A vectorised implementation of the Debye Scattering Equation on CPU and GPU to calculate the scattering intensity I(Q), the Total Scattering Structure Function S(Q), the Reduced Total Scattering Function F(Q), or the Reduced Atomic Pair Distribution Function G(r) from an atomic structure. Use DebyeCalculator to simulate powder diffraction, total scattering with pair distribution function or small-angle scattering data of finite systems such as nanoparticles.

  • effmass: Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.

  • 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.

  • matgl: Graph deep learning library for materials

  • matscipy: matscipy is a generic materials science toolbox built around ASE. It provides useful routines for plasticity and dislocations, fracture mechanics, electro-chemistry, tribology, and elastic properties. In addition to domain-specific routines, it also implements a set of general-purpose, low-level utilities such as efficient neighbour lists.

  • NequIP: Euclidian Equivariant neural network potentials. Nequip can fit neural network potentials to series of DFT calculations (using e.g. ASE trajectory files), and then be used to perform optimization and molecular dynamics in ASE or LAMMPS.

  • QuAcc: A flexible platform for high-throughput, database-driven computational materials science and quantum chemistry workflows built around ASE.

  • SchNet Pack: Deep Neural Networks for Atomistic Systems

  • 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.

  • TorchANI: Accurate Neural Network Potential on PyTorch

  • 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.