Pulgon-tools: A toolkit for analysing and harnessing symmetries in quasi-1D systems
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arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2026
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| _version_ | 1866915899671314432 |
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| author | Cen, Yu-Jie Wieser, Sandro Madsen, Georg K. H. Carrete, Jesús |
| author_facet | Cen, Yu-Jie Wieser, Sandro Madsen, Georg K. H. Carrete, Jesús |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_28435 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Pulgon-tools: A toolkit for analysing and harnessing symmetries in quasi-1D systems Cen, Yu-Jie Wieser, Sandro Madsen, Georg K. H. Carrete, Jesús Computational Physics 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. |
| title | Pulgon-tools: A toolkit for analysing and harnessing symmetries in quasi-1D systems |
| topic | Computational Physics |
| url | https://arxiv.org/abs/2603.28435 |