Data files

This is a training dataset for use in Galaxy materials science tutorials. These files can be used to demonstrate the AIRSS (Ab-Initio Random Structure Searching) method for finding muon stopping sites, using the UEP (Unperturbed Electrostatic Potential) technique for the optimisation stage of that method.

The files included are:

Si.cell: structure file containing atom locations Si.den_fmt: electron density data, generated with CASTEP Si.castep: CASTEP log file for the electron density calculation ...

This RO-Crate contains a knowledge graph built from RO-Crates on WorkflowHub, enriched with metadata from additional sources. The source code used to create the knowledge graph, including the enrichments, is also included.

This version: 2025-08-29

Also published on Zenodo: https://doi.org/10.5281/zenodo.16995374