Si data files for Galaxy materials science tutorials

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

Resources

Name Format Description Link
0 http://data.europa.eu/88u/dataset/oai-zenodo-org-6344385
0 http://data.europa.eu/88u/dataset/oai-zenodo-org-6344385
0 http://data.europa.eu/88u/dataset/oai-zenodo-org-6344385
0 http://data.europa.eu/88u/dataset/oai-zenodo-org-6344385
0 http://data.europa.eu/88u/dataset/oai-zenodo-org-6344385

Tags

  • galaxy-training-network
  • materials-science
  • muon-spectroscopy

Topics

Categories