pymoxel 0.1.2

Description:

pymoxel 0.1.2

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
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

CLI for training RetNet.
Improve performance
Improve voxelization scheme
Improve modeling of interactions

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