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.

Caution

This is not the official repository and it is not guaranteed to be maintained.

For the official 👉 https://github.com/adosar/moxel.

⚙️ 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

Check the tutorial.

📰 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 modeling of interactions
• Improve voxelization scheme
• Improve performance

📑 License

MOXελ is released under the GNU General Public License v3.0 only.