Crystal Toolkit is a web app framework from the Materials Project allowing Python
You can read more about Crystal Toolkit in our preprint, available here.
A citation.cff file is available or a BibTeX citation is as follows:
@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.
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!
pip install crystal-toolkit
Documentation can be found at docs.crystaltoolkit.org.
| Description | |
|---|---|
| bandstructure.py Demonstrates capabilities of the BandstructureAndDosComponent component |  |
| basic_hello_structure.py Uses StructureMoleculeComponent to show a simple pymatgen structure | |
| basic_hello_structure_interactive.py Adds a button to the basic_hello_structure.py to toggle between two structures interactively | |
| basic_hello_world.py Bare-bones example showing how to render the text "Hello scientist!" in Dash app | |
| diffraction.py Demonstrates capabilities of the XRayDiffractionComponent component | |
| diffraction_dynamic.py Adds a button to diffraction.py to load a new structure on the fly | |
| diffraction_empty.py Shows XRayDiffractionComponent can be mounted without a passing structure | |
| kwarg_inputs.py Shows off boolean input (aka toggle), matrix input and slider input components | |
| phase_diagram.py Combines MPRester.get_entries_in_chemsys() and the PhaseDiagram component to plot the Li-O-Co convex hull | |
| pourbaix.py Combines MPRester.get_pourbaix_entries() and the PourbaixDiagramComponent to plot the Fe-CO Pourbaix diagram | |
| structure.py Show cases multiple layout options for the StructureMoleculeComponent | |
| structure_magnetic.py Plots a structure with magnetic moments | |
| 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. | |
| 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. | |
| transformations.py Combines StructureMoleculeComponent and AllTransformationsComponent to apply interactive structure transformations | |
| transformations_minimal.py Shows how to restrict the types of allowed transformations | |
| write_structure_screenshot_to_file.py Shows to save interactive structure views as image files | |
The Crystal Toolkit Development Team includes:
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.
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.
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.
Please contact @mkhorton with any queries or add an issue on the GitHub Issues page.
FAQs
Crystal Toolkit is a web app framework from the Materials Project allowing Python
We found that crystal-toolkit demonstrated a healthy version release cadence and project activity because the last version was released less than a year ago. It has 2 open source maintainers collaborating on the project.
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