pymoxel 0.5.0.post1

Package for parallel calculation of energy voxels.

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

1. Improve performance
2. Improve voxelization scheme
3. Improve modeling of interactions

📑 License

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