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https://github.com/kjappelbaum/mof_vacuum_level
Estimate the vacuum level in MOFs (experimental)
https://github.com/kjappelbaum/mof_vacuum_level
Last synced: about 1 month ago
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Estimate the vacuum level in MOFs (experimental)
- Host: GitHub
- URL: https://github.com/kjappelbaum/mof_vacuum_level
- Owner: kjappelbaum
- Created: 2020-06-01T15:30:40.000Z (over 4 years ago)
- Default Branch: master
- Last Pushed: 2024-08-26T22:52:01.000Z (4 months ago)
- Last Synced: 2024-08-27T01:40:57.285Z (4 months ago)
- Language: Python
- Homepage:
- Size: 73.2 KB
- Stars: 0
- Watchers: 3
- Forks: 0
- Open Issues: 3
-
Metadata Files:
- Readme: README.md
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README
# mof_vac_level
This is an installable version of the code proposed by Fumanal et al. [1], building on top of work from Walsh and co-workers [2], as implemented in the [MacroDensity Python package](https://github.com/WMD-group/MacroDensity).
⚠️ **Not well tested** ⚠️
## Changes
- object-oriented API
- some parts of the code are vectorized, just-in-time compiled or multiprocessed
- progress bar
## Installation
```
pip install [email protected]:kjappelbaum/mof_vacuum_level.git
```
## Usage
```(python)
from mof_vac_level import MOFVacLevel
mvl = MOFVacLevel('aiida-ELECTRON_DENSITY-1_0.cube')
mvl.get_vacuum_potential(res=0.4)
```
## References
[1] [Fumanal, M.; Capano, G.; Barthel, S.; Smit, B.; Tavernelli, I. Energy-Based Descriptors for Photo-Catalytically Active Metal–Organic Framework Discovery. J. Mater. Chem. A 2020, 8 (8), 4473–4482.](https://doi.org/10.1039/C9TA13506E)
[2] [Butler, K. T.; Hendon, C. H.; Walsh, A. Electronic Chemical Potentials of Porous Metal–Organic Frameworks. J. Am. Chem. Soc. 2014, 136 (7), 2703–2706.](https://doi.org/10.1021/ja4110073)