Package for parallel calculation of energy voxels.
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 installations 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:
Currently N/A.
📇 TODO
- Improve modeling of interactions
- Improve voxelization scheme
- Improve performance
📑 License
MOXελ is released under the GNU General Public License v3.0 only.
Project details
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