Pulgon-tools: A toolkit for analysing and harnessing symmetries in quasi-1D systems

TL;DR

Pulgon-tools is an open-source toolkit that enables automated analysis and modeling of quasi-1D systems by identifying symmetries and calculating physical properties using line-group theory.

Contribution

It provides the first automated, structure-based line group identification tool integrated with analysis modules for quasi-1D systems.

Findings

Includes structure generation, symmetry detection, and irreducible representations.

Facilitates correction of harmonic interatomic force constants.

Demonstrates applications through illustrative examples.

Abstract

Pulgon-tools is an open-source software package providing building blocks for the analysis and modeling of quasi-one-dimensional (quasi-1D) periodic systems based on line-group theory. While mature libraries exist for space-group detection in three-dimensional crystals, an automated and structure-based identification of line groups has so far been lacking. We present software that integrates four complementary components within a consistent line-group framework: (i) structure generation, (ii) symmetry detection, (iii) irreducible representations (irreps) and character table and (iv) harmonic interatomic force constants (IFCs) correction. This paper introduces the general code structure and several examples that illustrate some relevant applications of the program.