Galaxy Training Network
Published March 10, 2022 | Version 0.1
Dataset Open

Si data files for Galaxy materials science tutorials

Authors/Creators

  • 1. STFC

Description

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
  • Si-muairss-uep.yaml: configuration file for the AIRSS / UEP workflow

Files

Files (636.8 kB)

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md5:ca8078cfdc5216f7002a55244290e859
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Additional details

Funding

European Commission
EuroScienceGateway - leveraging the European compute infrastructures for data-intensive research guided by FAIR principles 101057388