Si data files for Galaxy materials science tutorials
收藏NIAID Data Ecosystem2026-03-14 收录
下载链接：
https://zenodo.org/record/6344384
下载链接
链接失效反馈官方服务：
资源简介：
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
创建时间：
2023-01-10
