Science Score: 44.0%
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Low similarity (4.1%) to scientific vocabulary
Last synced: 10 months ago
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Repository
slab generating tool
Basic Info
- Host: GitHub
- Owner: SaminGroup
- Language: Python
- Default Branch: main
- Size: 13.7 KB
Statistics
- Stars: 0
- Watchers: 0
- Forks: 0
- Open Issues: 0
- Releases: 0
Created over 4 years ago
· Last pushed over 4 years ago
Metadata Files
Readme
Citation
README.md
Dolezal Slab Generator
**Please make sure you have Atomic Simulation Environment (ASE) installed before trying to use this tool "pip install ase", "conda install -c conda-forge ase", https://github.com/rosswhitfield/ase
Welcome! Here you'll find our slab generating tool, slab-generator.py
Make sure to pull both slab-generator.py and the structures/ directory. To initialize, execute slab-generator.py and follow the prompts,
"python3 slab-generator.py"
In this example I used a 4x4x4 BCC supercell as the bulk structure and cut out 3 terminations of the BCC (110) slab with dimensions (3,3,2) and added a vacuum of 20 angstroms
Happy Cutting!
Owner
- Name: SaminGroup
- Login: SaminGroup
- Kind: organization
- Repositories: 1
- Profile: https://github.com/SaminGroup
Citation (CITATION.cff)
cff-version: 1.0
message: "If you use this software, please cite it as below."
authors:
- family-names: Dolezal
given-names: Tyler
orcid: https://orcid.org/0000-0003-4925-7248
title: "Dolezal Slab Generator"
version: 1.0
date-released: Nov. 2021