carbox
oxidise atomistic models of carbons via some simple heuristics
Science Score: 44.0%
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○Scientific vocabulary similarity
Low similarity (4.2%) to scientific vocabulary
Repository
oxidise atomistic models of carbons via some simple heuristics
Basic Info
- Host: GitHub
- Owner: Fuzz-Muffin
- License: gpl-3.0
- Language: Python
- Default Branch: main
- Size: 301 KB
Statistics
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 1
- Releases: 0
Metadata Files
README.md
CarbOx
A somewhat general python code for installing oxygen groups in atomistic models of carbons using some simple heuristics and chemical intuition.
What you need to already have
This code cannot generate simulation-ready oxidised carbon models from scratch. You need to provide an atomistic model (in .xyz formate) of whatever carbon material you are interested in. As xyz is a smiple and flexible text-based file format, it should be rather straightforward to prepare your structure for CarbOx.
How to CarbOx
Maybe Flo is a good guy to outline the steps here...
Owner
- Login: Fuzz-Muffin
- Kind: user
- Location: The Moon
- Company: Satan Inc.
- Repositories: 1
- Profile: https://github.com/Fuzz-Muffin
Citation (CITATION.cff)
cff-version: 1.2.0
message: "If you use this software, please cite it as below."
authors:
- family-names: Vuković
given-names: Filip
orcid: https://orcid.org/0000-0003-3463-651X
title: "CarbOx"
version: 0.0.666
doi: XXX
date-released: 2023-YY-ZZ
GitHub Events
Total
- Member event: 1
- Push event: 3
Last Year
- Member event: 1
- Push event: 3