The Skelton Research Group

First-principles materials modelling and structural dynamics


We develop and maintain several open-source package on the group GitHub. (Some codes are in the process of being moved across from Jonathan’s personal GitHub.)


A collection of tools for Phono(3)py “power users”. This package is under active development, but currently includes:



Scripts for simulating experimental spectra using Phono(3)py. Phonopy-Spectroscopy currently has command-line scripts for generating infrared (IR) and Raman spectra, and we plan to add code for inelastic X-ray and neutron scattering (IXS/INS) in the future. Current functionality includes:



Scripts for mapping the potential-energy surface (PES) along phonon modes, usually used to investigate imaginary modes. The main code can currently generate 1D and 2D maps (i.e. mapping along two modes simultaneously). The package also includes a code for solving the Schrödinger equation for a 1D PES, which can be used to calculate effective harmonic renormalised frequencies for anharmonic modes.



A Python library for manipulating crystal structures, including the ability to enumerate symmetry-unique atomic substitutions (e.g. to build defect or alloy models) and to perform various structural analyses including pair-distrution functions (PDFs). Transformer is currently being refactored to improve the API and to make the underlying Python objects more efficient.