Crystal Toolkit
Interested in contributing?
A current list of new contributor issues can be seen here. If you would like a new-contributor issue assigned, get in touch with project maintainers!
Status
Installation
pip install crystal-toolkitDocumentation
Documentation can be found at docs.crystaltoolkit.org.
Example Apps
| Description | โโโโโโโ |
|---|---|
| bandstructure.py Demonstrates capabilities of the BandstructureAndDosComponent component |
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| basic_hello_structure.py Uses StructureMoleculeComponent to show a simple pymatgen structure |
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| basic_hello_structure_interactive.py Adds a button to the basic_hello_structure.py to toggle between two structures interactively |
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| basic_hello_world.py Bare-bones example showing how to render the text "Hello scientist!" in Dash app |
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| diffraction.py Demonstrates capabilities of the XRayDiffractionComponent component |
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| diffraction_dynamic.py Adds a button to diffraction.py to load a new structure on the fly |
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| diffraction_empty.py Shows XRayDiffractionComponent can be mounted without a passing structure |
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| kwarg_inputs.py Shows off boolean input (aka toggle), matrix input and slider input components |
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| phase_diagram.py Combines MPRester.get_entries_in_chemsys() and the PhaseDiagram component to plot the Li-O-Co convex hull |
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| pourbaix.py Combines MPRester.get_pourbaix_entries() and the PourbaixDiagramComponent to plot the Fe-CO Pourbaix diagram |
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| structure.py Show cases multiple layout options for the StructureMoleculeComponent |
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| structure_magnetic.py Plots a structure with magnetic moments |
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| 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. |
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| 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. |
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| transformations.py Combines StructureMoleculeComponent and AllTransformationsComponent to apply interactive structure transformations |
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| transformations_minimal.py Shows how to restrict the types of allowed transformations |
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| write_structure_screenshot_to_file.py Shows to save interactive structure views as image files |
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Team and Contribution Policy
The Crystal Toolkit Development Team includes:
- Matthew Horton, lead
- Franรงois Chabbey for React components
- Jimmy Shen contributed pythreejs support, surface plotting, initial arrows/axes support, and various bug fixes
- Joey Montoya contributed Pourbaix component
- Shyam Dwaraknath for planned contributions for ellipsoid support and architectural design
- Donny Winston, assisted by Tyler Huntington, for helping embed Crystal Toolkit in a Django app
- Matt McDermott contributed phase diagram, X-ray Diffraction, X-ray Absorption Spectrum components
- Jason Munro contributed band structure component
- Janosh Riebesell contributed Phonon band structure component, 3 example apps, tests
- Stephen Weitzner contributed POV-Ray integration (in progress)
- Richard Tran for contributing plotly-powered Wulff shapes to pymatgen, which Crystal Toolkit uses
- Guy Moore for contributing magnetic moment visualization
- Steve Zeltmann for contributing electron diffraction
- Patrick Huck, releases, operations, bugfixes and POC for MP / MPContribs
New contributors are welcome, please see our Code of Conduct. 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 for ease of development, as well as the custom 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 still to be resolved, as well as general improvements to documentation and test suite planned. Some currently-private code 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 for crystallographic analysis and Dash from Plotly for their web app framework.
Thank you to the NERSC Spin service for hosting the app and for their technical support.
Cite
To cite this work, see https://arxiv.org/abs/2302.06147 and citation.cff.
Contact
Please contact @mkhorton with any queries or add an issue on the GitHub Issues page.