Package for parallel calculation of energy voxels.
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Project description
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:
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.
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