Si data files for Galaxy materials science tutorials
| Title: | Si data files for Galaxy materials science tutorials |
|---|---|
| Authors: | Eli Chadwick; Muon Spectroscopy Computational Project |
| Publisher Information: | Zenodo |
| Publication Year: | 2022 |
| Collection: | Zenodo |
| Subject Terms: | Galaxy Training Network; Materials science; Muon spectroscopy |
| 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 |
| Document Type: | dataset |
| Language: | English |
| Relation: | https://zenodo.org/communities/galaxy-training/; https://zenodo.org/communities/eurosciencegateway/; https://zenodo.org/communities/eu/; https://zenodo.org/records/6344385; oai:zenodo.org:6344385; https://doi.org/10.5281/zenodo.6344385 |
| DOI: | 10.5281/zenodo.6344385 |
| Availability: | https://doi.org/10.5281/zenodo.6344385; https://zenodo.org/records/6344385 |
| Rights: | Creative Commons Attribution 4.0 International ; cc-by-4.0 ; https://creativecommons.org/licenses/by/4.0/legalcode |
| Accession Number: | edsbas.55E7B6C8 |
| Database: | BASE |