Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

The Otago Research Genetic Algorithm for Nanoclusters, Including Structural Methods and Similarity (Organisms) program is a genetic algorithm designed to globally optimise nanoclusters (also known as clusters or nanoparticles)

Fork of ASE https://gitlab.com/ase/ase with added support for performing Koopmans functional calculations with Quantum ESPRESSO

This module includes functions that can be used to simulate mechanochemical phenomena. To cite this Original Software Publication: https://www.sciencedirect.com/science/article/pii/S2352711021001436

Python class to interface with QUESTAAL Quantum codes which is a suite of electronic structure programs.

This repository contains wrapper scripts for running transition state and IRC (Intrinsic Reaction Coordinate) calculations using Sella and IRC ASE optimizers for the Sella package.

This repository contains scripts to test the performance of different path optimization appraches to compute transition states and the minimum energy paths.

GUI tool to run NEB calculation using ASE and Gaussian16 or XTB binary.

ASE-based code to globally optimize the atomic configuration of a bulk bimetallic material.

Density functional theory (DFT)-based Genetic algorithm (GA) code for structural optimization of supported nanoparticle model in a queueing system

Interfacing Fortnet with the Atomic Simulation Environment