https://github.com/adosar/moxel
Python package for parallel calculation of energy voxels.
Science Score: 39.0%
This score indicates how likely this project is to be science-related based on various indicators:
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○CITATION.cff file
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✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
✓DOI references
Found 4 DOI reference(s) in README -
○Academic publication links
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○Committers with academic emails
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○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (17.9%) to scientific vocabulary
Keywords
Repository
Python package for parallel calculation of energy voxels.
Basic Info
- Host: GitHub
- Owner: adosar
- License: gpl-3.0
- Language: Python
- Default Branch: master
- Homepage: https://moxel.readthedocs.io/en/stable/
- Size: 6.82 MB
Statistics
- Stars: 2
- Watchers: 1
- Forks: 2
- Open Issues: 3
- Releases: 5
Topics
Metadata Files
README.md
[](https://www.python.org/downloads/) [](https://spdx.org/licenses/GPL-3.0-only.html) [](https://moxel.readthedocs.io) [](https://pypi.org/project/pymoxel/) [](https://moxel.readthedocs.io/en/stable/?badge=stable) [](https://badge.fury.io/py/pymoxel)
MOXελ is a Python package for parallel calculation of energy voxels, with emphasis on reticular chemistry.
The majority of time in a ML workflow goes into constructing the inputs and making sure they are clean, rather than focusing on the ML part itself.
MOXελ aims to provide a simple and fast interface to generate energy voxels in a ML-ready format, minimizing as much as possible the time spent on these preprocessing steps.
⚙️ Installation
It is strongly recommended to perform the installation inside a virtual environment.
Check the installation steps.
Assuming an activated virtual environment:
sh
pip install pymoxel
🚀 Usage
moxel path/to/CIFs path/to/voxels_data/ --grid_size=5
You can also use a configuration file:
moxel --config=path/to/config.yaml
[!NOTE] For more information, please refer to the 📚 Documentation.
📰 Citing MOXελ
If you use ΜΟΧελ in your research, please consider citing the following work:
@article{Sarikas2024,
title = {Gas adsorption meets deep learning: voxelizing the potential energy surface of metal-organic frameworks},
volume = {14},
ISSN = {2045-2322},
url = {http://dx.doi.org/10.1038/s41598-023-50309-8},
DOI = {10.1038/s41598-023-50309-8},
number = {1},
journal = {Scientific Reports},
publisher = {Springer Science and Business Media LLC},
author = {Sarikas, Antonios P. and Gkagkas, Konstantinos and Froudakis, George E.},
year = {2024},
month = jan
}
📇 TODO
- Improve performance
- Improve voxelization scheme
- Improve modeling of interactions
📑 License
MOXελ is released under the GNU General Public License v3.0 only.
Owner
- Name: Antonios P. Sarikas
- Login: adosar
- Kind: user
- Company: Department of Chemistry, University of Crete
- Repositories: 1
- Profile: https://github.com/adosar
GitHub Events
Total
- Create event: 3
- Release event: 1
- Issues event: 11
- Watch event: 1
- Delete event: 1
- Issue comment event: 1
- Push event: 12
- Pull request event: 2
Last Year
- Create event: 3
- Release event: 1
- Issues event: 11
- Watch event: 1
- Delete event: 1
- Issue comment event: 1
- Push event: 12
- Pull request event: 2
Committers
Last synced: 8 months ago
Top Committers
| Name | Commits | |
|---|---|---|
| Antonios Sarikas | a****s@g****m | 86 |
| Francois-Xavier Coudert | f****t@g****m | 6 |
Issues and Pull Requests
Last synced: 6 months ago
All Time
- Total issues: 5
- Total pull requests: 8
- Average time to close issues: 3 days
- Average time to close pull requests: 5 months
- Total issue authors: 1
- Total pull request authors: 2
- Average comments per issue: 0.2
- Average comments per pull request: 0.5
- Merged pull requests: 2
- Bot issues: 0
- Bot pull requests: 1
Past Year
- Issues: 5
- Pull requests: 0
- Average time to close issues: 3 days
- Average time to close pull requests: N/A
- Issue authors: 1
- Pull request authors: 0
- Average comments per issue: 0.2
- Average comments per pull request: 0
- Merged pull requests: 0
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- adosar (4)
Pull Request Authors
- fxcoudert (11)
- dependabot[bot] (1)
Top Labels
Issue Labels
Pull Request Labels
Packages
- Total packages: 1
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Total downloads:
- pypi 34 last-month
- Total dependent packages: 0
- Total dependent repositories: 0
- Total versions: 7
- Total maintainers: 1
pypi.org: pymoxel
Package for parallel calculation of energy voxels.
- Homepage: https://github.com/adosar/moxel
- Documentation: https://moxel.readthedocs.io
- License: GPL-3.0-only
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Latest release: 0.4.0
published 11 months ago