Si data files for Galaxy materials science tutorials

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Dataset information

Catalog

Zenodo catalog

Country of origin

EU institutions

Updated

2023.01.10 00:00

Created

2022.01.01

Available languages

English

Keywords

Materials science, Galaxy Training Network, Muon spectroscopy

Datasource

Official portal for European data link

Quality scoring

Dataset 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

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190K+

indexed dataset pages

countries and EU institutions

2019

API-first since

Free API quota

for evaluation and prototypes

SLA

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