Ecosyste.ms: Awesome
An open API service indexing awesome lists of open source software.
https://github.com/materialsproject/crystaltoolkit
Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website.
https://github.com/materialsproject/crystaltoolkit
Last synced: 3 days ago
JSON representation
Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website.
- Host: GitHub
- URL: https://github.com/materialsproject/crystaltoolkit
- Owner: materialsproject
- License: other
- Created: 2017-07-25T21:06:36.000Z (over 7 years ago)
- Default Branch: main
- Last Pushed: 2024-04-29T08:05:12.000Z (10 months ago)
- Last Synced: 2024-05-01T23:40:45.146Z (10 months ago)
- Language: Python
- Homepage: https://docs.crystaltoolkit.org
- Size: 36.5 MB
- Stars: 130
- Watchers: 9
- Forks: 56
- Open Issues: 52
-
Metadata Files:
- Readme: README.md
- License: LICENSE
- Code of conduct: code-of-conduct.md
- Citation: CITATION.cff
- Security: SECURITY.md
Awesome Lists containing this project
- best-of-atomistic-machine-learning - GitHub - 47% open · ⏱️ 25.01.2025): (Visualization)
README
# Crystal Toolkit
## Citations
You can read more about Crystal Toolkit in our preprint, available [here](https://arxiv.org/abs/2302.06147).
A [citation.cff](CITATION.cff) file is available or a BibTeX citation is as follows:
```bibtex
@article{horton2023crystal,
title={Crystal Toolkit: A Web App Framework to Improve Usability and Accessibility of Materials Science Research Algorithms},
author={Horton, Matthew and Shen, Jimmy-Xuan and Burns, Jordan and Cohen, Orion and Chabbey, Fran{\c{c}}ois and Ganose, Alex M and Guha, Rishabh and Huck, Patrick and Li, Hamming Howard and McDermott, Matthew and others},
journal={arXiv preprint arXiv:2302.06147},
year={2023}
}
```
**If you use Crystal Toolkit, either for your own web apps, or by incorporating images generated by Crystal Toolkit in your work, please make sure to cite it appropriately!** Citations are a good way to recognize the contributions of the Crystal Toolkit developers, and allow us to see how it has been used by the community.
## Interested in contributing?
A current list of new contributor issues can be seen [here](https://github.com/materialsproject/crystaltoolkit/labels/new-contributor).
If you would like a new-contributor issue assigned, get in touch with project maintainers!
## Status
[](https://github.com/materialsproject/crystaltoolkit/actions/workflows/pytest-docs.yml)
[](https://percy.io/6f28436a/crystaltoolkit)
[](https://hub.docker.com/repository/docker/materialsproject/crystaltoolkit/general)
[](https://github.com/materialsproject/crystaltoolkit/actions/workflows/release.yml)
[](https://results.pre-commit.ci/latest/github/materialsproject/crystaltoolkit/main)
[](https://arxiv.org/abs/2302.06147)
## Installation
```sh
pip install crystal-toolkit
```
## Documentation
Documentation can be found at [docs.crystaltoolkit.org](https://docs.crystaltoolkit.org).
## Example Apps
| Description | |
| :------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ | ------------------------------------------ |
| [bandstructure.py](https://github.com/materialsproject/crystaltoolkit/blob/main/crystal_toolkit/apps/examples/bandstructure.py)
Demonstrates capabilities of the `BandstructureAndDosComponent` component | [![Launch Codespace]][create codespace] |
| [basic_hello_structure.py](https://github.com/materialsproject/crystaltoolkit/blob/main/crystal_toolkit/apps/examples/basic_hello_structure.py)
Uses `StructureMoleculeComponent` to show a simple `pymatgen` structure | [![Launch Codespace]][create codespace] |
| [basic_hello_structure_interactive.py](https://github.com/materialsproject/crystaltoolkit/blob/main/crystal_toolkit/apps/examples/basic_hello_structure_interactive.py)
Adds a button to the `basic_hello_structure.py` to toggle between two structures interactively | [![Launch Codespace]][create codespace] |
| [basic_hello_world.py](https://github.com/materialsproject/crystaltoolkit/blob/main/crystal_toolkit/apps/examples/basic_hello_world.py)
Bare-bones example showing how to render the text "Hello scientist!" in Dash app | [![Launch Codespace]][create codespace] |
| [diffraction.py](https://github.com/materialsproject/crystaltoolkit/blob/main/crystal_toolkit/apps/examples/diffraction.py)
Demonstrates capabilities of the `XRayDiffractionComponent` component | [![Launch Codespace]][create codespace] |
| [diffraction_dynamic.py](https://github.com/materialsproject/crystaltoolkit/blob/main/crystal_toolkit/apps/examples/diffraction_dynamic.py)
Adds a button to `diffraction.py` to load a new structure on the fly | [![Launch Codespace]][create codespace] |
| [diffraction_empty.py](https://github.com/materialsproject/crystaltoolkit/blob/main/crystal_toolkit/apps/examples/diffraction_empty.py)
Shows `XRayDiffractionComponent` can be mounted without a passing structure | [![Launch Codespace]][create codespace] |
| [kwarg_inputs.py](https://github.com/materialsproject/crystaltoolkit/blob/main/crystal_toolkit/apps/examples/kwarg_inputs.py)
Shows off boolean input (aka toggle), matrix input and slider input components | [![Launch Codespace]][create codespace] |
| [phase_diagram.py](https://github.com/materialsproject/crystaltoolkit/blob/main/crystal_toolkit/apps/examples/phase_diagram.py)
Combines `MPRester.get_entries_in_chemsys()` and the `PhaseDiagram` component to plot the Li-O-Co convex hull | [![Launch Codespace]][create codespace] |
| [pourbaix.py](https://github.com/materialsproject/crystaltoolkit/blob/main/crystal_toolkit/apps/examples/pourbaix.py)
Combines `MPRester.get_pourbaix_entries()` and the `PourbaixDiagramComponent` to plot the Fe-CO Pourbaix diagram | [![Launch Codespace]][create codespace] |
| [structure.py](https://github.com/materialsproject/crystaltoolkit/blob/main/crystal_toolkit/apps/examples/structure.py)
Show cases multiple layout options for the `StructureMoleculeComponent` | [![Launch Codespace]][create codespace] |
| [structure_magnetic.py](https://github.com/materialsproject/crystaltoolkit/blob/main/crystal_toolkit/apps/examples/structure_magnetic.py)
Plots a structure with magnetic moments | [![Launch Codespace]][create codespace] |
| [matbench_dielectric_structure_on_hover.py](https://github.com/materialsproject/crystaltoolkit/blob/main/crystal_toolkit/apps/examples/matbench_dielectric_structure_on_hover.py)
Creates a scatter plot hooked up to a `StructureMoleculeComponent` and `DataTable` that show the structure and highlight the table row corresponding to the hovered scatter point. | [![Launch Codespace]][create codespace] |
| [matbench_dielectric_datatable_xrd.py](https://github.com/materialsproject/crystaltoolkit/blob/main/crystal_toolkit/apps/examples/matbench_dielectric_datatable_xrd.py)
Renders a `DataTable` hooked up to a `StructureMoleculeComponent` and `XRayDiffractionComponent` so that hovering a table row will show the corresponding structure and its XRD pattern. | [![Launch Codespace]][create codespace] |
| [transformations.py](https://github.com/materialsproject/crystaltoolkit/blob/main/crystal_toolkit/apps/examples/transformations.py)
Combines `StructureMoleculeComponent` and `AllTransformationsComponent` to apply interactive structure transformations | [![Launch Codespace]][create codespace] |
| [transformations_minimal.py](https://github.com/materialsproject/crystaltoolkit/blob/main/crystal_toolkit/apps/examples/transformations_minimal.py)
Shows how to restrict the types of allowed transformations | [![Launch Codespace]][create codespace] |
| [write_structure_screenshot_to_file.py](https://github.com/materialsproject/crystaltoolkit/blob/main/crystal_toolkit/apps/examples/write_structure_screenshot_to_file.py)
Shows to save interactive structure views as image files | [![Launch Codespace]][create codespace] |
[Launch Codespace]: https://img.shields.io/badge/Launch-Codespace-darkblue?logo=github
[create codespace]: https://github.com/codespaces/new?hide_repo_select=true&ref=main&repo=98350025
## Team and Contribution Policy
The [Crystal Toolkit Development Team](https://github.com/materialsproject/crystaltoolkit/graphs/contributors) includes:
* [Matthew Horton](https://github.com/mkhorton), lead
* [François Chabbey]() for React components
* [Jimmy Shen](https://github.com/jmmshn) contributed pythreejs support, surface plotting, initial arrows/axes support, and various bug fixes
* [Joey Montoya](https://github.com/JosephMontoya-TRI) contributed Pourbaix component
* [Shyam Dwaraknath](https://github.com/shyamd) for planned contributions for ellipsoid support and architectural design
* [Donny Winston](https://github.com/dwinston), assisted by [Tyler Huntington](https://github.com/tylerhuntington), for helping embed Crystal Toolkit in a Django app
* [Matt McDermott](https://github.com/mattmcdermott) contributed phase diagram, X-ray Diffraction, X-ray Absorption Spectrum components
* [Jason Munro](https://github.com/munrojm) contributed band structure component
* [Janosh Riebesell](https://github.com/janosh) contributed Phonon band structure component, [3 example apps](https://github.com/materialsproject/crystaltoolkit/blob/main/crystal_toolkit/apps/examples/matbench_dielectric_structure_on_hover.py), tests
* [Stephen Weitzner](https://github.com/sweitzner) contributed POV-Ray integration (in progress)
* [Richard Tran](https://github.com/CifLord) for contributing plotly-powered Wulff shapes to pymatgen, which Crystal Toolkit uses
* [Guy Moore](https://github.com/guymoore13) for contributing magnetic moment visualization
* [Steve Zeltmann](https://github.com/sezelt) for contributing electron diffraction
* [Patrick Huck](https://github.com/tschaume), releases, operations, bugfixes and POC for MP / MPContribs
New contributors are welcome, please see our [Code of Conduct](code-of-conduct.md). If you are a new contributor please modify this README in your Pull Request to add your name to the list.
## Future of This Repository
The Crystal Toolkit repository is home of an object-oriented Python framework for rendering materials science data based on the schema employed by the Materials Project.
The custom Plotly Dash components that power Crystal Toolkit are now maintained in a [separate repository](https://github.com/materialsproject/dash-mp-components) for ease of development, as well as the [custom React components](https://github.com/materialsproject/mp-react-components). These components were formerly included in the Crystal Toolkit repo, and are still considered part of Crystal Toolkit in spirit.
There are some [important issues](https://github.com/materialsproject/crystaltoolkit/issues/265) still to be resolved, as well as general improvements to documentation and test suite planned. Some [currently-private code](https://github.com/materialsproject/crystaltoolkit/issues/264) is also planned to be re-incorporated into the public Crystal Toolkit repo.
## Acknowledgements
Thank you to all the authors and maintainers of the libraries Crystal Toolkit
depends upon, and in particular [pymatgen](http://pymatgen.org) for crystallographic
analysis and [Dash from Plotly](https://plot.ly/products/dash/) for their web app framework.
Thank you to the [NERSC Spin](https://nersc.gov/systems/spin) service for
hosting the app and for their technical support.
## Contact
Please contact @mkhorton with any queries or add an issue on the [GitHub Issues](https://github.com/materialsproject/crystaltoolkit/issues) page.