ACAT Permalink
A package for atomistic modelling of metal or alloy heterogeneoues catalysts
This is a list of software packages related to ASE or using ASE that can be of interest to ASE users in general. If you know of a project which should be listed here, you can submite the necessary information here.
Analysis tools
CLEASE Permalink
A package that automates the cumbersome setup and construction procedure of cluster expansion
COGEF Permalink
A package for analyzing properties of bond-breaking reactions, such as how much force is required to break a chemical bond
DebyeCalculator Permalink
A vectorized implementation of the Debye scattering equation to calculate the scattering intensity, the total scattering structure function and other related...
FHI-vibes Permalink
A package for calculating and analyzing the vibrational properties of solids from first principles
abTEM Permalink
A package for running simulations of scanning transmission electron microscopy images and diffraction patterns
ase-gpatom Permalink
A package that provides tools for geometry optimisation and related tasks in atomistic systems using machine learning surrogate models
calorine Permalink
A library for constructing and sampling neuroevolution potential (NEP) models via the GPUMD package
dynasor Permalink
A tool for calculating dynamical structure factors and correlation functions from molecular dynamics simulations
effmass Permalink
A package that computes various definitions of effective mass from the electronic bandstructure of a semiconductor
evgraf Permalink
A library for crystal reduction and identification and symmetrization of structures with inversion pseudosymmetry
icet Permalink
A flexible and extendable package for constructing and sampling alloy cluster expansions via Monte Carlo simulations in many different ensembles
Workflow tools
AGOX Permalink
A package for global optimization of atomistic structures using state-of-the-art machine learning techniques
DockOnSurf Permalink
A program to automatically find the most stable geometry for molecules on surfaces
MLIPs
CHGNet Permalink
A pretrained universal neural network potential for charge-informed atomistic modeling
SchNet Pack Permalink
Deep Neural Networks for Atomistic Systems
Other
VRE Language Permalink
A domain-specific language for atomic and molecular modeling
