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https://github.com/kjappelbaum/webmofchecker
Web app and API for the mofchecker tool
https://github.com/kjappelbaum/webmofchecker
Last synced: about 1 month ago
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Web app and API for the mofchecker tool
- Host: GitHub
- URL: https://github.com/kjappelbaum/webmofchecker
- Owner: kjappelbaum
- License: mit
- Created: 2020-12-03T11:28:59.000Z (about 4 years ago)
- Default Branch: master
- Last Pushed: 2023-03-01T04:58:55.000Z (almost 2 years ago)
- Last Synced: 2023-03-03T23:29:10.982Z (almost 2 years ago)
- Language: Python
- Size: 444 KB
- Stars: 5
- Watchers: 2
- Forks: 0
- Open Issues: 14
-
Metadata Files:
- Readme: README.md
- Changelog: CHANGELOG.md
- Contributing: CONTRIBUTING.md
- License: LICENSE
Awesome Lists containing this project
README
# webmofchecker
Web interface for the [mofchecker package](https://github.com/kjappelbaum/mofchecker), currently deployed on [matcloud](https://mofchecker.matcloud.xyz/).
## Usage
### Docker
Build the Docker image using `./build_docker`. Then start the app using `./run_docker`.
### Frontend
A user interface with which a `cif` can be uploaded (using drag and drop) is served at `/`.
### API documentation
The API docs can be found at `/docs`.
A post to `/api/v1/checkMOF` with the content of `.example_request.json` should give output like
```json
{
"checkResults": {
"name": null,
"path": null,
"has_oms": true,
"has_carbon": true,
"has_hydrogen": true,
"has_atomic_overlaps": false,
"has_overcoordinated_c": false,
"has_overcoordinated_n": false,
"has_overcoordinated_h": false,
"has_undercoordinated_c": false,
"has_undercoordinated_n": false,
"has_metal": true,
"has_lone_atom": false,
"has_lone_molecule": false,
"density": 0.8701763810665458
},
"expectedResults": {
"has_oms": false,
"has_carbon": true,
"has_hydrogen": true,
"has_atomic_overlaps": false,
"has_overcoordinated_c": false,
"has_overcoordinated_n": false,
"has_overcoordinated_h": false,
"has_undercoordinated_c": false,
"has_undercoordinated_n": false,
"has_metal": true,
"has_lone_atom": false,
"has_lone_molecule": false
},
"checkDescriptions": {
"has_oms": "Uses heuristics of order parameter to estimate if there is an uncordinated metal site",
"has_carbon": "Checks if there is any carbon in the structure",
"has_hydrogen": "Checks of there is any hydrogen in the structure",
"has_atomic_overlaps": "Checks if there are atomic overlaps in the structure (estimated based on the adjacency matrix)",
"has_overcoordinated_c": "Checks if there is any carbon number with coordination number > 4",
"has_overcoordinated_n": "Checks if there is any nitrogen with coordination number > 4",
"has_overcoordinated_h": "Checks if there is any carbon with coordination number > 1",
"has_undercoordinated_c": "Checks with there is any carbon non-linear (i.e., sp2, sp3) carbon with less than two neighbors",
"has_undercoordinated_n": "Checks if there is a nitrogen that likely misses a hydrogen (e.g., coordinated to a sp2, sp3 carbon)",
"has_metal": "Checks if there is any metal in the structure",
"has_lone_atom": "Checks if there is floating atom in the structure",
"has_lone_molecule": "Checks if there is a floating atom or molecule in the structure"
},
"apiVersion": "v0.0.1"
}
```
## Acknowledgments
Frontend developed using the [crystaltoolkit](https://pypi.org/project/crystal-toolkit/) from the materialsproject.