Si data files for Galaxy materials science tutorials Version 1
External LinkThis 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
Si-muairss-uep.yaml: configuration file for the AIRSS / UEP workflow
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Muon Spectroscopy Computational Project
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Created: 3rd Oct 2025 at 17:34
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Version 1 (earliest) Created 3rd Oct 2025 at 17:34 by Stian Soiland-Reyes
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Associated Tutorial
This workflows is part of the tutorial Finding the muon stopping site with pymuon-suite in Galaxy, available in the GTN
Features
- Includes Galaxy Workflow Tests
Thanks to...
Workflow Author(s): Muon ...
Finding potential muon stopping sites in crystalline copper
Type: Galaxy
Creators: Leandro Liborio, Muon Spectroscopy Computational Project
Submitter: Paul De Geest
