mofsynth 1.0.4

Package for MOF synthesizability evaluation.

MOFSynth

MOFSynth is a Python package for MOF synthesizability evaluation, with emphasis on reticular chemistry.

In materials science, especially in the synthesis of metal-organic frameworks (MOFs), a significant portion of time and effort is spent on the experimental process of synthesizing and evaluating the viability of MOFs.

MOFSynth aims to provide a simple and efficient interface for evaluating the synthesizability of metal-organic frameworks (MOFs) in an experiment-ready format, minimizing the time and labor traditionally required for these experimental preprocessing steps. This allows researchers to focus more on innovative synthesis and experimental validation rather than on preparatory tasks.

📰 Citing MOFSynth

  @article{doi:10.1021/acs.jcim.4c01298,
  author = {Livas, Charalampos G. and Trikalitis, Pantelis N. and Froudakis, George E.},
  title = {MOFSynth: A Computational Tool toward Synthetic Likelihood Predictions of MOFs},
  journal = {Journal of Chemical Information and Modeling},
  volume = {64},
  number = {21},
  pages = {8193-8200},
  year = {2024},
  doi = {10.1021/acs.jcim.4c01298},
  note ={PMID: 39481084},
  URL = {https://doi.org/10.1021/acs.jcim.4c01298},
  eprint = {https://doi.org/10.1021/acs.jcim.4c01298}
  }

⚙️ Installation

It is strongly recommended to perform the installation inside a virtual environment.

python -m venv <venvir_name>
source <venvir_name>/bin/activate

pip install mofsynth

Requires:

To run MOFSynth, the following modules and tools must be present in your system:

1. mofid: A Python library for MOF identification and characterization. snurr-group/mofid
2. TURBOMOLE: A computational chemistry program package.
   • Ensure turbomole/6.5 is properly installed and configured in your system. Refer to the TURBOMOLE installation guide.

💻 Browser-Based MOFSynth

Web version of the tool at link

📖 Usage example

Check the tutorial.

:warning: Problems?

Don't hesitate to communicate via email

📑 License

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