| Name | pymatviz JSON |
| Version |
0.15.1
JSON |
| download |
| home_page | None |
| Summary | A toolkit for visualizations in materials informatics |
| upload_time | 2025-01-28 18:42:32 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.10 |
| license | MIT License
Copyright (c) 2021 Janosh Riebesell
Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
in the Software without restriction, including without limitation the rights
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
copies of the Software, and to permit persons to whom the Software is
furnished to do so, subject to the following conditions:
The above copyright notice and this permission notice shall be included in all
copies or substantial portions of the Software.
The software is provided "as is", without warranty of any kind, express or
implied, including but not limited to the warranties of merchantability,
fitness for a particular purpose and noninfringement. In no event shall the
authors or copyright holders be liable for any claim, damages or other
liability, whether in an action of contract, tort or otherwise, arising from,
out of or in connection with the software or the use or other dealings in the
software.
|
| keywords |
chemistry
data visualization
materials discovery
materials informatics
matplotlib
plotly
science
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
<h1 align="center">
<img src="https://github.com/janosh/pymatviz/raw/main/site/static/favicon.svg" alt="Logo" height="60px">
<br class="hide-in-docs">
pymatviz
</h1>
<h4 align="center" class="toc-exclude">
A toolkit for visualizations in materials informatics.
[](https://github.com/janosh/pymatviz/actions/workflows/test.yml)
[](https://python.org/downloads)
[](https://pypi.org/project/pymatviz)
[](https://pypistats.org/packages/pymatviz)
[](https://zenodo.org/records/10456384)
</h4>
<slot name="how-to-cite">
> If you use `pymatviz` in your research, [see how to cite](#how-to-cite-pymatviz).
</slot>
## Installation
```sh
pip install pymatviz
```
## API Docs
See the [/api][/api] page.
[/api]: https://janosh.github.io/pymatviz/api
## Usage
See the Jupyter notebooks under [`examples/`](examples) for how to use `pymatviz`. PRs with additional examples are welcome! 🙏
| | | |
| ---------------------------------------------------------------------------------------------------------------------- | ----------------------------------------------------------------------------------------------------------------------------------------------------------- | --------------------------------- |
| [mlff_phonons.ipynb](https://github.com/janosh/pymatviz/blob/main/examples/mlff_phonons.ipynb) | [![Open in Google Colab][Open in Google Colab]](https://colab.research.google.com/github/janosh/pymatviz/blob/main/examples/mlff_phonons.ipynb) | [Launch Codespace][codespace url] |
| [matbench_dielectric_eda.ipynb](https://github.com/janosh/pymatviz/blob/main/examples/matbench_dielectric_eda.ipynb) | [![Open in Google Colab][Open in Google Colab]](https://colab.research.google.com/github/janosh/pymatviz/blob/main/examples/matbench_dielectric_eda.ipynb) | [Launch Codespace][codespace url] |
| [mp_bimodal_e_form.ipynb](https://github.com/janosh/pymatviz/blob/main/examples/mp_bimodal_e_form.ipynb) | [![Open in Google Colab][Open in Google Colab]](https://colab.research.google.com/github/janosh/pymatviz/blob/main/examples/mp_bimodal_e_form.ipynb) | [Launch Codespace][codespace url] |
| [matbench_perovskites_eda.ipynb](https://github.com/janosh/pymatviz/blob/main/examples/matbench_perovskites_eda.ipynb) | [![Open in Google Colab][Open in Google Colab]](https://colab.research.google.com/github/janosh/pymatviz/blob/main/examples/matbench_perovskites_eda.ipynb) | [Launch Codespace][codespace url] |
| [mprester_ptable.ipynb](https://github.com/janosh/pymatviz/blob/main/examples/mprester_ptable.ipynb) | [![Open in Google Colab][Open in Google Colab]](https://colab.research.google.com/github/janosh/pymatviz/blob/main/examples/mprester_ptable.ipynb) | [Launch Codespace][codespace url] |
[Open in Google Colab]: https://colab.research.google.com/assets/colab-badge.svg
[codespace url]: https://github.com/codespaces/new?hide_repo_select=true&ref=main&repo=340898532
## Periodic Table
See [`pymatviz/ptable/ptable_matplotlib.py`](pymatviz/ptable/ptable_matplotlib.py) and [`pymatviz/ptable/ptable_plotly.py`](pymatviz/ptable/ptable_plotly.py). `matplotlib` supports heatmaps, heatmap ratios, heatmap splits (multiple values per element), histograms, scatter plots and line plots. `plotly` currently only supports heatmaps (PRs to port over other `matplotlib` `ptable` variants to `plotly` are very welcome!). The `plotly` heatmap supports displaying additional data on hover or full interactivity through [Dash](https://plotly.com/dash).
| [`ptable_heatmap(compositions, log=True)`](assets/scripts/ptable_matplotlib/ptable_heatmap.py) | [`ptable_heatmap_ratio(comps_a, comps_b)`](assets/scripts/ptable_matplotlib/ptable_heatmap_ratio.py) |
| :-----------------------------------------------------------------------------------------------------------------------------------------: | :----------------------------------------------------------------------------------------------------------------------------------------: |
| ![ptable-heatmap] | ![ptable-heatmap-ratio] |
| [`ptable_heatmap_plotly(atomic_masses)`](assets/scripts/ptable_plotly/ptable_heatmap_plotly.py) | [`ptable_heatmap_plotly(compositions, log=True)`](assets/scripts/ptable_plotly/ptable_heatmap_plotly.py) |
| ![ptable-heatmap-plotly-more-hover-data] | ![ptable-heatmap-plotly-log] |
| [`ptable_hists(data, colormap="coolwarm")`](assets/scripts/ptable_matplotlib/ptable_hists.py) | [`ptable_hists_plotly(data)`](assets/scripts/ptable_plotly/ptable_hists_plotly.py) |
| ![ptable-hists] | ![ptable-hists-plotly] |
| [`ptable_scatters_plotly(data, mode="markers")`](assets/scripts/ptable_plotly/ptable_scatter_plotly.py) | [`ptable_scatter_plotly(data, mode="lines")`](assets/scripts/ptable_plotly/ptable_scatter_plotly.py) |
| ![ptable-scatter-plotly-markers] | ![ptable-lines-mace-diatomic] |
| [`ptable_heatmap_splits(2_vals_per_elem, colormap="coolwarm", start_angle=135)`](assets/scripts/ptable_matplotlib/ptable_heatmap_splits.py) | [`ptable_heatmap_splits(3_vals_per_elem, colormap="coolwarm", start_angle=90)`](assets/scripts/ptable_matplotlib/ptable_heatmap_splits.py) |
| ![ptable-heatmap-splits-2] | ![ptable-heatmap-splits-3] |
| [`ptable_heatmap_splits_plotly(2_vals_per_elem)`](assets/scripts/ptable_plotly/ptable_heatmap_splits_plotly.py) | [`ptable_heatmap_splits_plotly(3_vals_per_elem)`](assets/scripts/ptable_plotly/ptable_heatmap_splits_plotly.py) |
| ![ptable-heatmap-splits-plotly-2] | ![ptable-heatmap-splits-plotly-3] |
[ptable-hists]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-hists.svg
[ptable-lines-mace-diatomic]: https://github.com/janosh/pymatviz/raw/main/assets/svg/homo-nuclear-mace-medium.svg
[ptable-scatters-parity]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-scatters-parity.svg
[ptable-scatters-parabola]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-scatters-parabola.svg
[ptable-heatmap-splits-2]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-heatmap-splits-2.svg
[ptable-heatmap-splits-3]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-heatmap-splits-3.svg
[ptable-heatmap-splits-plotly-2]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-heatmap-splits-plotly-2.svg
[ptable-heatmap-splits-plotly-3]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-heatmap-splits-plotly-3.svg
[ptable-hists-plotly]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-hists-plotly.svg
[ptable-scatter-plotly-lines]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-scatter-plotly-lines.svg
[ptable-scatter-plotly-markers]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-scatter-plotly-markers.svg
### Dash app using `ptable_heatmap_plotly()`
See [`examples/mprester_ptable.ipynb`](https://github.com/janosh/pymatviz/blob/main/examples/mprester_ptable.ipynb).
[https://user-images.githubusercontent.com/30958850/181644052-b330f0a2-70fc-451c-8230-20d45d3af72f.mp4](https://user-images.githubusercontent.com/30958850/181644052-b330f0a2-70fc-451c-8230-20d45d3af72f.mp4)
## Phonons
See [`examples/mlff_phonons.ipynb`](https://github.com/janosh/pymatviz/blob/main/examples/mlff_phonons.ipynb) for usage example.
| [`phonon_bands(bands_dict)`](assets/scripts/phonons/phonon_bands.py) | [`phonon_dos(doses_dict)`](assets/scripts/phonons/phonon_dos.py) |
| :----------------------------------------------------------------------------------------------: | :------------------------------------------------------------------------------------------------: |
| ![phonon-bands] | ![phonon-dos] |
| [`phonon_bands_and_dos(bands_dict, doses_dict)`](assets/scripts/phonons/phonon_bands_and_dos.py) | [`phonon_bands_and_dos(single_bands, single_dos)`](assets/scripts/phonons/phonon_bands_and_dos.py) |
| ![phonon-bands-and-dos-mp-2758] | ![phonon-bands-and-dos-mp-23907] |
[phonon-bands]: https://github.com/janosh/pymatviz/raw/main/assets/svg/phonon-bands-mp-2758.svg
[phonon-dos]: https://github.com/janosh/pymatviz/raw/main/assets/svg/phonon-dos-mp-2758.svg
[phonon-bands-and-dos-mp-2758]: https://github.com/janosh/pymatviz/raw/main/assets/svg/phonon-bands-and-dos-mp-2758.svg
[phonon-bands-and-dos-mp-23907]: https://github.com/janosh/pymatviz/raw/main/assets/svg/phonon-bands-and-dos-mp-23907.svg
## Structure
See [`pymatviz/structure_viz/plotly.py`](pymatviz/structure_viz/plotly.py). Currently structure plotting is only supported with `matplotlib` in 2d. 3d interactive plots (probably with `plotly`) are on the road map.
| [`structure_2d(mp_19017)`](pymatviz/structure_viz/mpl.py) | [`structure_2d(mp_12712)`](pymatviz/structure_viz/mpl.py) |
| :---------------------------------------------------------------------------------------: | :---------------------------------------------------------------------------------------: |
| ![struct-2d-mp-19017-Li4Mn0.8Fe1.6P4C1.6O16-disordered] | ![struct-2d-mp-12712-Hf9Zr9Pd24-disordered] |
| [`structure_2d_plotly(six_structs)`](assets/scripts/structure_viz/structure_2d_plotly.py) | [`structure_3d_plotly(six_structs)`](assets/scripts/structure_viz/structure_3d_plotly.py) |
| ![matbench-phonons-structures-2d-plotly] | ![matbench-phonons-structures-3d-plotly] |
[matbench-phonons-structures-2d-plotly]: https://github.com/janosh/pymatviz/raw/main/assets/svg/matbench-phonons-structures-2d-plotly.svg
[matbench-phonons-structures-3d-plotly]: https://github.com/janosh/pymatviz/raw/main/assets/svg/matbench-phonons-structures-3d-plotly.svg
## Brillouin Zone
See [`pymatviz/brillouin.py`](pymatviz/brillouin.py).
| [`brillouin_zone_3d(cubic_struct)`](assets/scripts/brillouin/brillouin_zone_3d.py) | [`brillouin_zone_3d(hexagonal_struct)`](assets/scripts/brillouin/brillouin_zone_3d.py) |
| :-------------------------------------------------------------------------------------: | :---------------------------------------------------------------------------------------: |
| ![brillouin-cubic-mp-10018] | ![brillouin-hexagonal-mp-862690] |
| [`brillouin_zone_3d(monoclinic_struct)`](assets/scripts/brillouin/brillouin_zone_3d.py) | [`brillouin_zone_3d(orthorhombic_struct)`](assets/scripts/brillouin/brillouin_zone_3d.py) |
| ![brillouin-monoclinic-mp-1183089] | ![brillouin-orthorhombic-mp-1183085] |
[brillouin-cubic-mp-10018]: https://github.com/janosh/pymatviz/raw/main/assets/svg/brillouin-cubic-mp-10018.svg
[brillouin-hexagonal-mp-862690]: https://github.com/janosh/pymatviz/raw/main/assets/svg/brillouin-hexagonal-mp-862690.svg
[brillouin-monoclinic-mp-1183089]: https://github.com/janosh/pymatviz/raw/main/assets/svg/brillouin-monoclinic-mp-1183089.svg
[brillouin-orthorhombic-mp-1183085]: https://github.com/janosh/pymatviz/raw/main/assets/svg/brillouin-orthorhombic-mp-1183085.svg
## X-Ray Diffraction
See [`pymatviz/xrd.py`](pymatviz/xrd.py).
| [`xrd_pattern(pattern)`](assets/scripts/xrd/xrd_pattern.py) | [`xrd_pattern({key1: patt1, key2: patt2})`](assets/scripts/xrd/xrd_pattern.py) |
| :---------------------------------------------------------------------------------: | :-------------------------------------------------------------------------------: |
| ![xrd-pattern] | ![xrd-pattern-multiple] |
| [`xrd_pattern(struct_dict, stack="horizontal")`](assets/scripts/xrd/xrd_pattern.py) | [`xrd_pattern(struct_dict, stack="vertical")`](assets/scripts/xrd/xrd_pattern.py) |
| ![xrd-pattern-horizontal-stack] | ![xrd-pattern-vertical-stack] |
[xrd-pattern]: https://github.com/janosh/pymatviz/raw/main/assets/svg/xrd-pattern.svg
[xrd-pattern-multiple]: https://github.com/janosh/pymatviz/raw/main/assets/svg/xrd-pattern-multiple.svg
[xrd-pattern-horizontal-stack]: https://github.com/janosh/pymatviz/raw/main/assets/svg/xrd-pattern-horizontal-stack.svg
[xrd-pattern-vertical-stack]: https://github.com/janosh/pymatviz/raw/main/assets/svg/xrd-pattern-vertical-stack.svg
## Radial Distribution Functions
See [`pymatviz/rdf/plotly.py`](pymatviz/rdf/plotly.py).
| [`element_pair_rdfs(pmg_struct)`](assets/scripts/rdf/element_pair_rdfs.py) | [`element_pair_rdfs({"A": struct1, "B": struct2})`](assets/scripts/rdf/element_pair_rdfs.py) |
| :------------------------------------------------------------------------: | :------------------------------------------------------------------------------------------: |
| ![element-pair-rdfs-Na8Nb8O24] | ![element-pair-rdfs-crystal-vs-amorphous] |
[element-pair-rdfs-Na8Nb8O24]: https://github.com/janosh/pymatviz/raw/main/assets/svg/element-pair-rdfs-Na8Nb8O24.svg
[element-pair-rdfs-crystal-vs-amorphous]: https://github.com/janosh/pymatviz/raw/main/assets/svg/element-pair-rdfs-crystal-vs-amorphous.svg
## Coordination
See [`pymatviz/coordination/plotly.py`](pymatviz/coordination/plotly.py).
| [`coordination_hist(struct_dict)`](assets/scripts/coordination/coordination_hist.py) | [`coordination_hist(struct_dict, by_element=True)`](assets/scripts/coordination/coordination_hist.py) |
| :---------------------------------------------------------------------------------------------------------------------: | :---------------------------------------------------------------------------------------------------------------------: |
| ![coordination-hist-single] | ![coordination-hist-by-structure-and-element] |
| [`coordination_vs_cutoff_line(struct_dict, strategy=None)`](assets/scripts/coordination/coordination_vs_cutoff_line.py) | [`coordination_vs_cutoff_line(struct_dict, strategy=None)`](assets/scripts/coordination/coordination_vs_cutoff_line.py) |
| ![coordination-vs-cutoff-single] | ![coordination-vs-cutoff-multiple] |
[coordination-hist-single]: https://github.com/janosh/pymatviz/raw/main/assets/svg/coordination-hist-single.svg
[coordination-hist-by-structure-and-element]: https://github.com/janosh/pymatviz/raw/main/assets/svg/coordination-hist-by-structure-and-element.svg
[coordination-vs-cutoff-single]: https://github.com/janosh/pymatviz/raw/main/assets/svg/coordination-vs-cutoff-single.svg
[coordination-vs-cutoff-multiple]: https://github.com/janosh/pymatviz/raw/main/assets/svg/coordination-vs-cutoff-multiple.svg
## Sunburst
See [`pymatviz/sunburst.py`](pymatviz/sunburst.py).
| [`spacegroup_sunburst([65, 134, 225, ...])`](assets/scripts/symmetry/spacegroup_sunburst.py) | [`spacegroup_sunburst(["C2/m", "P-43m", "Fm-3m", ...])`](assets/scripts/symmetry/spacegroup_sunburst.py) |
| :------------------------------------------------------------------------------------------: | :------------------------------------------------------------------------------------------------------: |
| ![spg-num-sunburst] | ![spg-symbol-sunburst] |
## Rainclouds
See [`pymatviz/rainclouds.py`](pymatviz/rainclouds.py).
| [`rainclouds(two_key_dict)`](assets/scripts/rainclouds/rainclouds.py) | [`rainclouds(three_key_dict)`](assets/scripts/rainclouds/rainclouds.py) |
| :-------------------------------------------------------------------: | :---------------------------------------------------------------------: |
| ![rainclouds-bimodal] | ![rainclouds-trimodal] |
[rainclouds-bimodal]: https://github.com/janosh/pymatviz/raw/main/assets/svg/rainclouds-bimodal.svg
[rainclouds-trimodal]: https://github.com/janosh/pymatviz/raw/main/assets/svg/rainclouds-trimodal.svg
## Sankey
See [`pymatviz/sankey.py`](pymatviz/sankey.py).
| [`sankey_from_2_df_cols(df_perovskites)`](assets/scripts/sankey/sankey_from_2_df_cols.py) | [`sankey_from_2_df_cols(df_space_groups)`](assets/scripts/sankey/sankey_from_2_df_cols.py) |
| :---------------------------------------------------------------------------------------: | :----------------------------------------------------------------------------------------: |
| ![sankey-spglib-vs-aflow-spacegroups] | ![sankey-crystal-sys-to-spg-symbol] |
[sankey-spglib-vs-aflow-spacegroups]: https://github.com/janosh/pymatviz/raw/main/assets/svg/sankey-spglib-vs-aflow-spacegroups.svg
[sankey-crystal-sys-to-spg-symbol]: https://github.com/janosh/pymatviz/raw/main/assets/svg/sankey-crystal-sys-to-spg-symbol.svg
## Bar Plots
See [`pymatviz/bar.py`](pymatviz/bar.py).
| [`spacegroup_bar([65, 134, 225, ...], backend="matplotlib")`](assets/scripts/bar/spacegroup_bar.py) | [`spacegroup_bar(["C2/m", "P-43m", "Fm-3m", ...], backend="matplotlib")`](assets/scripts/bar/spacegroup_bar.py) |
| :-------------------------------------------------------------------------------------------------: | :-------------------------------------------------------------------------------------------------------------: |
| ![spg-num-hist-matplotlib] | ![spg-symbol-hist-matplotlib] |
| [`spacegroup_bar([65, 134, 225, ...], backend="plotly")`](assets/scripts/bar/spacegroup_bar.py) | [`spacegroup_bar(["C2/m", "P-43m", "Fm-3m", ...], backend="plotly")`](assets/scripts/bar/spacegroup_bar.py) |
| ![spg-num-hist-plotly] | ![spg-symbol-hist-plotly] |
[spg-symbol-hist-plotly]: https://github.com/janosh/pymatviz/raw/main/assets/svg/spg-symbol-hist-plotly.svg
[spg-num-hist-plotly]: https://github.com/janosh/pymatviz/raw/main/assets/svg/spg-num-hist-plotly.svg
[spg-num-hist-matplotlib]: https://github.com/janosh/pymatviz/raw/main/assets/svg/spg-num-hist-matplotlib.svg
[spg-symbol-hist-matplotlib]: https://github.com/janosh/pymatviz/raw/main/assets/svg/spg-symbol-hist-matplotlib.svg
## Histograms
See [`pymatviz/histogram.py`](pymatviz/histogram.py).
| [`elements_hist(compositions, log=True, bar_values='count')`](assets/scripts/histogram/elements_hist.py) | [`histogram({'key1': values1, 'key2': values2})`](assets/scripts/histogram/histogram.py) |
| :------------------------------------------------------------------------------------------------------: | :--------------------------------------------------------------------------------------: |
| ![elements-hist] | ![histogram-ecdf] |
[histogram-ecdf]: https://github.com/janosh/pymatviz/raw/main/assets/svg/histogram-ecdf.svg
## Scatter Plots
See [`pymatviz/scatter.py`](pymatviz/scatter.py).
| [`density_scatter_plotly(df, x=x_col, y=y_col, ...)`](assets/scripts/scatter/density_scatter_plotly.py) | [`density_scatter_plotly(df, x=x_col, y=y_col, ...)`](assets/scripts/scatter/density_scatter_plotly.py) |
| :-----------------------------------------------------------------------------------------------------: | :-----------------------------------------------------------------------------------------------------: |
| ![density-scatter-plotly] | ![density-scatter-plotly-blobs] |
| [`density_scatter(xs, ys, ...)`](assets/scripts/scatter/density_scatter.py) | [`density_scatter_with_hist(xs, ys, ...)`](assets/scripts/scatter/density_scatter_with_hist.py) |
| ![density-scatter] | ![density-scatter-with-hist] |
| [`density_hexbin(xs, ys, ...)`](assets/scripts/scatter/density_hexbin.py) | [`density_hexbin_with_hist(xs, ys, ...)`](assets/scripts/scatter/density_hexbin_with_hist.py) |
| ![density-hexbin] | ![density-hexbin-with-hist] |
[density-scatter-plotly]: https://github.com/janosh/pymatviz/raw/main/assets/svg/density-scatter-plotly.svg
[density-scatter-plotly-blobs]: https://github.com/janosh/pymatviz/raw/main/assets/svg/density-scatter-plotly-blobs.svg
[density-hexbin-with-hist]: https://github.com/janosh/pymatviz/raw/main/assets/svg/density-hexbin-with-hist.svg
[density-hexbin]: https://github.com/janosh/pymatviz/raw/main/assets/svg/density-hexbin.svg
[density-scatter-with-hist]: https://github.com/janosh/pymatviz/raw/main/assets/svg/density-scatter-with-hist.svg
[density-scatter]: https://github.com/janosh/pymatviz/raw/main/assets/svg/density-scatter.svg
## Uncertainty
See [`pymatviz/uncertainty.py`](pymatviz/uncertainty.py).
| [`qq_gaussian(y_true, y_pred, y_std)`](assets/scripts/uncertainty/qq_gaussian.py) | [`qq_gaussian(y_true, y_pred, y_std: dict)`](assets/scripts/uncertainty/qq_gaussian.py) |
| :-------------------------------------------------------------------------------------------------------: | :-------------------------------------------------------------------------------------------------------------: |
| ![normal-prob-plot] | ![normal-prob-plot-multiple] |
| [`error_decay_with_uncert(y_true, y_pred, y_std)`](assets/scripts/uncertainty/error_decay_with_uncert.py) | [`error_decay_with_uncert(y_true, y_pred, y_std: dict)`](assets/scripts/uncertainty/error_decay_with_uncert.py) |
| ![error-decay-with-uncert] | ![error-decay-with-uncert-multiple] |
## Classification
See [`pymatviz/classify/confusion_matrix.py`](pymatviz/classify/confusion_matrix.py).
| [`confusion_matrix(conf_mat, ...)`](assets/scripts/classify/confusion_matrix.py) | [`confusion_matrix(y_true, y_pred, ...)`](assets/scripts/classify/confusion_matrix.py) |
| :------------------------------------------------------------------------------: | :------------------------------------------------------------------------------------: |
| ![stability-confusion-matrix] | ![crystal-system-confusion-matrix] |
See [`pymatviz/classify/curves.py`](pymatviz/classify/curves.py).
| [`roc_curve_plotly(targets, probs_positive)`](assets/scripts/classify/roc_curve.py) | [`precision_recall_curve_plotly(targets, probs_positive)`](assets/scripts/classify/precision_recall_curve.py) |
| :---------------------------------------------------------------------------------: | :-----------------------------------------------------------------------------------------------------------: |
| ![roc-curve-plotly-multiple] | ![precision-recall-curve-plotly-multiple] |
[roc-curve-plotly-multiple]: https://github.com/janosh/pymatviz/raw/main/assets/svg/roc-curve-plotly-multiple.svg
[precision-recall-curve-plotly-multiple]: https://github.com/janosh/pymatviz/raw/main/assets/svg/precision-recall-curve-plotly-multiple.svg
[stability-confusion-matrix]: https://github.com/janosh/pymatviz/raw/main/assets/svg/stability-confusion-matrix.svg
[crystal-system-confusion-matrix]: https://github.com/janosh/pymatviz/raw/main/assets/svg/crystal-system-confusion-matrix.svg
[error-decay-with-uncert-multiple]: https://github.com/janosh/pymatviz/raw/main/assets/svg/error-decay-with-uncert-multiple.svg
[error-decay-with-uncert]: https://github.com/janosh/pymatviz/raw/main/assets/svg/error-decay-with-uncert.svg
[elements-hist]: https://github.com/janosh/pymatviz/raw/main/assets/svg/elements-hist.svg
[normal-prob-plot-multiple]: https://github.com/janosh/pymatviz/raw/main/assets/svg/normal-prob-plot-multiple.svg
[normal-prob-plot]: https://github.com/janosh/pymatviz/raw/main/assets/svg/normal-prob-plot.svg
[ptable-heatmap-plotly-log]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-heatmap-plotly-log.svg
[ptable-heatmap-plotly-more-hover-data]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-heatmap-plotly-more-hover-data.svg
[ptable-heatmap-ratio]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-heatmap-ratio.svg
[ptable-heatmap]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-heatmap.svg
[spg-num-sunburst]: https://github.com/janosh/pymatviz/raw/main/assets/svg/spg-num-sunburst.svg
[spg-symbol-sunburst]: https://github.com/janosh/pymatviz/raw/main/assets/svg/spg-symbol-sunburst.svg
[struct-2d-mp-12712-Hf9Zr9Pd24-disordered]: https://github.com/janosh/pymatviz/raw/main/assets/svg/struct-2d-mp-12712-Hf9Zr9Pd24-disordered.svg
[struct-2d-mp-19017-Li4Mn0.8Fe1.6P4C1.6O16-disordered]: https://github.com/janosh/pymatviz/raw/main/assets/svg/struct-2d-mp-19017-Li4Mn0.8Fe1.6P4C1.6O16-disordered.svg
## How to cite `pymatviz`
See [`citation.cff`](citation.cff) or cite the [Zenodo record](https://zenodo.org/badge/latestdoi/340898532) using the following BibTeX entry:
```bib
@software{riebesell_pymatviz_2022,
title = {Pymatviz: visualization toolkit for materials informatics},
author = {Riebesell, Janosh and Yang, Haoyu and Goodall, Rhys and Baird, Sterling G.},
date = {2022-10-01},
year = {2022},
doi = {10.5281/zenodo.7486816},
url = {https://github.com/janosh/pymatviz},
note = {10.5281/zenodo.7486816 - https://github.com/janosh/pymatviz},
urldate = {2023-01-01}, % optional, replace with your date of access
version = {0.8.2}, % replace with the version you use
}
```
Raw data
{
"_id": null,
"home_page": null,
"name": "pymatviz",
"maintainer": null,
"docs_url": null,
"requires_python": ">=3.10",
"maintainer_email": null,
"keywords": "chemistry, data visualization, materials discovery, materials informatics, matplotlib, plotly, science",
"author": null,
"author_email": "Janosh Riebesell <janosh.riebesell@gmail.com>",
"download_url": "https://files.pythonhosted.org/packages/a0/ca/eb270bd89c8fa6df8778ba71864a27c8a7139a58ab61f1224ef7e84d1be3/pymatviz-0.15.1.tar.gz",
"platform": null,
"description": "<h1 align=\"center\">\n<img src=\"https://github.com/janosh/pymatviz/raw/main/site/static/favicon.svg\" alt=\"Logo\" height=\"60px\">\n<br class=\"hide-in-docs\">\npymatviz\n</h1>\n\n<h4 align=\"center\" class=\"toc-exclude\">\n\nA toolkit for visualizations in materials informatics.\n\n[](https://github.com/janosh/pymatviz/actions/workflows/test.yml)\n[](https://python.org/downloads)\n[](https://pypi.org/project/pymatviz)\n[](https://pypistats.org/packages/pymatviz)\n[](https://zenodo.org/records/10456384)\n\n</h4>\n\n<slot name=\"how-to-cite\">\n\n> If you use `pymatviz` in your research, [see how to cite](#how-to-cite-pymatviz).\n\n</slot>\n\n## Installation\n\n```sh\npip install pymatviz\n```\n\n## API Docs\n\nSee the [/api][/api] page.\n\n[/api]: https://janosh.github.io/pymatviz/api\n\n## Usage\n\nSee the Jupyter notebooks under [`examples/`](examples) for how to use `pymatviz`. PRs with additional examples are welcome! \ud83d\ude4f\n\n| | | |\n| ---------------------------------------------------------------------------------------------------------------------- | ----------------------------------------------------------------------------------------------------------------------------------------------------------- | --------------------------------- |\n| [mlff_phonons.ipynb](https://github.com/janosh/pymatviz/blob/main/examples/mlff_phonons.ipynb) | [![Open in Google Colab][Open in Google Colab]](https://colab.research.google.com/github/janosh/pymatviz/blob/main/examples/mlff_phonons.ipynb) | [Launch Codespace][codespace url] |\n| [matbench_dielectric_eda.ipynb](https://github.com/janosh/pymatviz/blob/main/examples/matbench_dielectric_eda.ipynb) | [![Open in Google Colab][Open in Google Colab]](https://colab.research.google.com/github/janosh/pymatviz/blob/main/examples/matbench_dielectric_eda.ipynb) | [Launch Codespace][codespace url] |\n| [mp_bimodal_e_form.ipynb](https://github.com/janosh/pymatviz/blob/main/examples/mp_bimodal_e_form.ipynb) | [![Open in Google Colab][Open in Google Colab]](https://colab.research.google.com/github/janosh/pymatviz/blob/main/examples/mp_bimodal_e_form.ipynb) | [Launch Codespace][codespace url] |\n| [matbench_perovskites_eda.ipynb](https://github.com/janosh/pymatviz/blob/main/examples/matbench_perovskites_eda.ipynb) | [![Open in Google Colab][Open in Google Colab]](https://colab.research.google.com/github/janosh/pymatviz/blob/main/examples/matbench_perovskites_eda.ipynb) | [Launch Codespace][codespace url] |\n| [mprester_ptable.ipynb](https://github.com/janosh/pymatviz/blob/main/examples/mprester_ptable.ipynb) | [![Open in Google Colab][Open in Google Colab]](https://colab.research.google.com/github/janosh/pymatviz/blob/main/examples/mprester_ptable.ipynb) | [Launch Codespace][codespace url] |\n\n[Open in Google Colab]: https://colab.research.google.com/assets/colab-badge.svg\n[codespace url]: https://github.com/codespaces/new?hide_repo_select=true&ref=main&repo=340898532\n\n## Periodic Table\n\nSee [`pymatviz/ptable/ptable_matplotlib.py`](pymatviz/ptable/ptable_matplotlib.py) and [`pymatviz/ptable/ptable_plotly.py`](pymatviz/ptable/ptable_plotly.py). `matplotlib` supports heatmaps, heatmap ratios, heatmap splits (multiple values per element), histograms, scatter plots and line plots. `plotly` currently only supports heatmaps (PRs to port over other `matplotlib` `ptable` variants to `plotly` are very welcome!). The `plotly` heatmap supports displaying additional data on hover or full interactivity through [Dash](https://plotly.com/dash).\n\n| [`ptable_heatmap(compositions, log=True)`](assets/scripts/ptable_matplotlib/ptable_heatmap.py) | [`ptable_heatmap_ratio(comps_a, comps_b)`](assets/scripts/ptable_matplotlib/ptable_heatmap_ratio.py) |\n| :-----------------------------------------------------------------------------------------------------------------------------------------: | :----------------------------------------------------------------------------------------------------------------------------------------: |\n| ![ptable-heatmap] | ![ptable-heatmap-ratio] |\n| [`ptable_heatmap_plotly(atomic_masses)`](assets/scripts/ptable_plotly/ptable_heatmap_plotly.py) | [`ptable_heatmap_plotly(compositions, log=True)`](assets/scripts/ptable_plotly/ptable_heatmap_plotly.py) |\n| ![ptable-heatmap-plotly-more-hover-data] | ![ptable-heatmap-plotly-log] |\n| [`ptable_hists(data, colormap=\"coolwarm\")`](assets/scripts/ptable_matplotlib/ptable_hists.py) | [`ptable_hists_plotly(data)`](assets/scripts/ptable_plotly/ptable_hists_plotly.py) |\n| ![ptable-hists] | ![ptable-hists-plotly] |\n| [`ptable_scatters_plotly(data, mode=\"markers\")`](assets/scripts/ptable_plotly/ptable_scatter_plotly.py) | [`ptable_scatter_plotly(data, mode=\"lines\")`](assets/scripts/ptable_plotly/ptable_scatter_plotly.py) |\n| ![ptable-scatter-plotly-markers] | ![ptable-lines-mace-diatomic] |\n| [`ptable_heatmap_splits(2_vals_per_elem, colormap=\"coolwarm\", start_angle=135)`](assets/scripts/ptable_matplotlib/ptable_heatmap_splits.py) | [`ptable_heatmap_splits(3_vals_per_elem, colormap=\"coolwarm\", start_angle=90)`](assets/scripts/ptable_matplotlib/ptable_heatmap_splits.py) |\n| ![ptable-heatmap-splits-2] | ![ptable-heatmap-splits-3] |\n| [`ptable_heatmap_splits_plotly(2_vals_per_elem)`](assets/scripts/ptable_plotly/ptable_heatmap_splits_plotly.py) | [`ptable_heatmap_splits_plotly(3_vals_per_elem)`](assets/scripts/ptable_plotly/ptable_heatmap_splits_plotly.py) |\n| ![ptable-heatmap-splits-plotly-2] | ![ptable-heatmap-splits-plotly-3] |\n\n[ptable-hists]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-hists.svg\n[ptable-lines-mace-diatomic]: https://github.com/janosh/pymatviz/raw/main/assets/svg/homo-nuclear-mace-medium.svg\n[ptable-scatters-parity]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-scatters-parity.svg\n[ptable-scatters-parabola]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-scatters-parabola.svg\n[ptable-heatmap-splits-2]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-heatmap-splits-2.svg\n[ptable-heatmap-splits-3]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-heatmap-splits-3.svg\n[ptable-heatmap-splits-plotly-2]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-heatmap-splits-plotly-2.svg\n[ptable-heatmap-splits-plotly-3]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-heatmap-splits-plotly-3.svg\n[ptable-hists-plotly]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-hists-plotly.svg\n[ptable-scatter-plotly-lines]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-scatter-plotly-lines.svg\n[ptable-scatter-plotly-markers]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-scatter-plotly-markers.svg\n\n### Dash app using `ptable_heatmap_plotly()`\n\nSee [`examples/mprester_ptable.ipynb`](https://github.com/janosh/pymatviz/blob/main/examples/mprester_ptable.ipynb).\n\n[https://user-images.githubusercontent.com/30958850/181644052-b330f0a2-70fc-451c-8230-20d45d3af72f.mp4](https://user-images.githubusercontent.com/30958850/181644052-b330f0a2-70fc-451c-8230-20d45d3af72f.mp4)\n\n## Phonons\n\nSee [`examples/mlff_phonons.ipynb`](https://github.com/janosh/pymatviz/blob/main/examples/mlff_phonons.ipynb) for usage example.\n\n| [`phonon_bands(bands_dict)`](assets/scripts/phonons/phonon_bands.py) | [`phonon_dos(doses_dict)`](assets/scripts/phonons/phonon_dos.py) |\n| :----------------------------------------------------------------------------------------------: | :------------------------------------------------------------------------------------------------: |\n| ![phonon-bands] | ![phonon-dos] |\n| [`phonon_bands_and_dos(bands_dict, doses_dict)`](assets/scripts/phonons/phonon_bands_and_dos.py) | [`phonon_bands_and_dos(single_bands, single_dos)`](assets/scripts/phonons/phonon_bands_and_dos.py) |\n| ![phonon-bands-and-dos-mp-2758] | ![phonon-bands-and-dos-mp-23907] |\n\n[phonon-bands]: https://github.com/janosh/pymatviz/raw/main/assets/svg/phonon-bands-mp-2758.svg\n[phonon-dos]: https://github.com/janosh/pymatviz/raw/main/assets/svg/phonon-dos-mp-2758.svg\n[phonon-bands-and-dos-mp-2758]: https://github.com/janosh/pymatviz/raw/main/assets/svg/phonon-bands-and-dos-mp-2758.svg\n[phonon-bands-and-dos-mp-23907]: https://github.com/janosh/pymatviz/raw/main/assets/svg/phonon-bands-and-dos-mp-23907.svg\n\n## Structure\n\nSee [`pymatviz/structure_viz/plotly.py`](pymatviz/structure_viz/plotly.py). Currently structure plotting is only supported with `matplotlib` in 2d. 3d interactive plots (probably with `plotly`) are on the road map.\n\n| [`structure_2d(mp_19017)`](pymatviz/structure_viz/mpl.py) | [`structure_2d(mp_12712)`](pymatviz/structure_viz/mpl.py) |\n| :---------------------------------------------------------------------------------------: | :---------------------------------------------------------------------------------------: |\n| ![struct-2d-mp-19017-Li4Mn0.8Fe1.6P4C1.6O16-disordered] | ![struct-2d-mp-12712-Hf9Zr9Pd24-disordered] |\n| [`structure_2d_plotly(six_structs)`](assets/scripts/structure_viz/structure_2d_plotly.py) | [`structure_3d_plotly(six_structs)`](assets/scripts/structure_viz/structure_3d_plotly.py) |\n| ![matbench-phonons-structures-2d-plotly] | ![matbench-phonons-structures-3d-plotly] |\n\n[matbench-phonons-structures-2d-plotly]: https://github.com/janosh/pymatviz/raw/main/assets/svg/matbench-phonons-structures-2d-plotly.svg\n[matbench-phonons-structures-3d-plotly]: https://github.com/janosh/pymatviz/raw/main/assets/svg/matbench-phonons-structures-3d-plotly.svg\n\n## Brillouin Zone\n\nSee [`pymatviz/brillouin.py`](pymatviz/brillouin.py).\n\n| [`brillouin_zone_3d(cubic_struct)`](assets/scripts/brillouin/brillouin_zone_3d.py) | [`brillouin_zone_3d(hexagonal_struct)`](assets/scripts/brillouin/brillouin_zone_3d.py) |\n| :-------------------------------------------------------------------------------------: | :---------------------------------------------------------------------------------------: |\n| ![brillouin-cubic-mp-10018] | ![brillouin-hexagonal-mp-862690] |\n| [`brillouin_zone_3d(monoclinic_struct)`](assets/scripts/brillouin/brillouin_zone_3d.py) | [`brillouin_zone_3d(orthorhombic_struct)`](assets/scripts/brillouin/brillouin_zone_3d.py) |\n| ![brillouin-monoclinic-mp-1183089] | ![brillouin-orthorhombic-mp-1183085] |\n\n[brillouin-cubic-mp-10018]: https://github.com/janosh/pymatviz/raw/main/assets/svg/brillouin-cubic-mp-10018.svg\n[brillouin-hexagonal-mp-862690]: https://github.com/janosh/pymatviz/raw/main/assets/svg/brillouin-hexagonal-mp-862690.svg\n[brillouin-monoclinic-mp-1183089]: https://github.com/janosh/pymatviz/raw/main/assets/svg/brillouin-monoclinic-mp-1183089.svg\n[brillouin-orthorhombic-mp-1183085]: https://github.com/janosh/pymatviz/raw/main/assets/svg/brillouin-orthorhombic-mp-1183085.svg\n\n## X-Ray Diffraction\n\nSee [`pymatviz/xrd.py`](pymatviz/xrd.py).\n\n| [`xrd_pattern(pattern)`](assets/scripts/xrd/xrd_pattern.py) | [`xrd_pattern({key1: patt1, key2: patt2})`](assets/scripts/xrd/xrd_pattern.py) |\n| :---------------------------------------------------------------------------------: | :-------------------------------------------------------------------------------: |\n| ![xrd-pattern] | ![xrd-pattern-multiple] |\n| [`xrd_pattern(struct_dict, stack=\"horizontal\")`](assets/scripts/xrd/xrd_pattern.py) | [`xrd_pattern(struct_dict, stack=\"vertical\")`](assets/scripts/xrd/xrd_pattern.py) |\n| ![xrd-pattern-horizontal-stack] | ![xrd-pattern-vertical-stack] |\n\n[xrd-pattern]: https://github.com/janosh/pymatviz/raw/main/assets/svg/xrd-pattern.svg\n[xrd-pattern-multiple]: https://github.com/janosh/pymatviz/raw/main/assets/svg/xrd-pattern-multiple.svg\n[xrd-pattern-horizontal-stack]: https://github.com/janosh/pymatviz/raw/main/assets/svg/xrd-pattern-horizontal-stack.svg\n[xrd-pattern-vertical-stack]: https://github.com/janosh/pymatviz/raw/main/assets/svg/xrd-pattern-vertical-stack.svg\n\n## Radial Distribution Functions\n\nSee [`pymatviz/rdf/plotly.py`](pymatviz/rdf/plotly.py).\n\n| [`element_pair_rdfs(pmg_struct)`](assets/scripts/rdf/element_pair_rdfs.py) | [`element_pair_rdfs({\"A\": struct1, \"B\": struct2})`](assets/scripts/rdf/element_pair_rdfs.py) |\n| :------------------------------------------------------------------------: | :------------------------------------------------------------------------------------------: |\n| ![element-pair-rdfs-Na8Nb8O24] | ![element-pair-rdfs-crystal-vs-amorphous] |\n\n[element-pair-rdfs-Na8Nb8O24]: https://github.com/janosh/pymatviz/raw/main/assets/svg/element-pair-rdfs-Na8Nb8O24.svg\n[element-pair-rdfs-crystal-vs-amorphous]: https://github.com/janosh/pymatviz/raw/main/assets/svg/element-pair-rdfs-crystal-vs-amorphous.svg\n\n## Coordination\n\nSee [`pymatviz/coordination/plotly.py`](pymatviz/coordination/plotly.py).\n\n| [`coordination_hist(struct_dict)`](assets/scripts/coordination/coordination_hist.py) | [`coordination_hist(struct_dict, by_element=True)`](assets/scripts/coordination/coordination_hist.py) |\n| :---------------------------------------------------------------------------------------------------------------------: | :---------------------------------------------------------------------------------------------------------------------: |\n| ![coordination-hist-single] | ![coordination-hist-by-structure-and-element] |\n| [`coordination_vs_cutoff_line(struct_dict, strategy=None)`](assets/scripts/coordination/coordination_vs_cutoff_line.py) | [`coordination_vs_cutoff_line(struct_dict, strategy=None)`](assets/scripts/coordination/coordination_vs_cutoff_line.py) |\n| ![coordination-vs-cutoff-single] | ![coordination-vs-cutoff-multiple] |\n\n[coordination-hist-single]: https://github.com/janosh/pymatviz/raw/main/assets/svg/coordination-hist-single.svg\n[coordination-hist-by-structure-and-element]: https://github.com/janosh/pymatviz/raw/main/assets/svg/coordination-hist-by-structure-and-element.svg\n[coordination-vs-cutoff-single]: https://github.com/janosh/pymatviz/raw/main/assets/svg/coordination-vs-cutoff-single.svg\n[coordination-vs-cutoff-multiple]: https://github.com/janosh/pymatviz/raw/main/assets/svg/coordination-vs-cutoff-multiple.svg\n\n## Sunburst\n\nSee [`pymatviz/sunburst.py`](pymatviz/sunburst.py).\n\n| [`spacegroup_sunburst([65, 134, 225, ...])`](assets/scripts/symmetry/spacegroup_sunburst.py) | [`spacegroup_sunburst([\"C2/m\", \"P-43m\", \"Fm-3m\", ...])`](assets/scripts/symmetry/spacegroup_sunburst.py) |\n| :------------------------------------------------------------------------------------------: | :------------------------------------------------------------------------------------------------------: |\n| ![spg-num-sunburst] | ![spg-symbol-sunburst] |\n\n## Rainclouds\n\nSee [`pymatviz/rainclouds.py`](pymatviz/rainclouds.py).\n\n| [`rainclouds(two_key_dict)`](assets/scripts/rainclouds/rainclouds.py) | [`rainclouds(three_key_dict)`](assets/scripts/rainclouds/rainclouds.py) |\n| :-------------------------------------------------------------------: | :---------------------------------------------------------------------: |\n| ![rainclouds-bimodal] | ![rainclouds-trimodal] |\n\n[rainclouds-bimodal]: https://github.com/janosh/pymatviz/raw/main/assets/svg/rainclouds-bimodal.svg\n[rainclouds-trimodal]: https://github.com/janosh/pymatviz/raw/main/assets/svg/rainclouds-trimodal.svg\n\n## Sankey\n\nSee [`pymatviz/sankey.py`](pymatviz/sankey.py).\n\n| [`sankey_from_2_df_cols(df_perovskites)`](assets/scripts/sankey/sankey_from_2_df_cols.py) | [`sankey_from_2_df_cols(df_space_groups)`](assets/scripts/sankey/sankey_from_2_df_cols.py) |\n| :---------------------------------------------------------------------------------------: | :----------------------------------------------------------------------------------------: |\n| ![sankey-spglib-vs-aflow-spacegroups] | ![sankey-crystal-sys-to-spg-symbol] |\n\n[sankey-spglib-vs-aflow-spacegroups]: https://github.com/janosh/pymatviz/raw/main/assets/svg/sankey-spglib-vs-aflow-spacegroups.svg\n[sankey-crystal-sys-to-spg-symbol]: https://github.com/janosh/pymatviz/raw/main/assets/svg/sankey-crystal-sys-to-spg-symbol.svg\n\n## Bar Plots\n\nSee [`pymatviz/bar.py`](pymatviz/bar.py).\n\n| [`spacegroup_bar([65, 134, 225, ...], backend=\"matplotlib\")`](assets/scripts/bar/spacegroup_bar.py) | [`spacegroup_bar([\"C2/m\", \"P-43m\", \"Fm-3m\", ...], backend=\"matplotlib\")`](assets/scripts/bar/spacegroup_bar.py) |\n| :-------------------------------------------------------------------------------------------------: | :-------------------------------------------------------------------------------------------------------------: |\n| ![spg-num-hist-matplotlib] | ![spg-symbol-hist-matplotlib] |\n| [`spacegroup_bar([65, 134, 225, ...], backend=\"plotly\")`](assets/scripts/bar/spacegroup_bar.py) | [`spacegroup_bar([\"C2/m\", \"P-43m\", \"Fm-3m\", ...], backend=\"plotly\")`](assets/scripts/bar/spacegroup_bar.py) |\n| ![spg-num-hist-plotly] | ![spg-symbol-hist-plotly] |\n\n[spg-symbol-hist-plotly]: https://github.com/janosh/pymatviz/raw/main/assets/svg/spg-symbol-hist-plotly.svg\n[spg-num-hist-plotly]: https://github.com/janosh/pymatviz/raw/main/assets/svg/spg-num-hist-plotly.svg\n[spg-num-hist-matplotlib]: https://github.com/janosh/pymatviz/raw/main/assets/svg/spg-num-hist-matplotlib.svg\n[spg-symbol-hist-matplotlib]: https://github.com/janosh/pymatviz/raw/main/assets/svg/spg-symbol-hist-matplotlib.svg\n\n## Histograms\n\nSee [`pymatviz/histogram.py`](pymatviz/histogram.py).\n\n| [`elements_hist(compositions, log=True, bar_values='count')`](assets/scripts/histogram/elements_hist.py) | [`histogram({'key1': values1, 'key2': values2})`](assets/scripts/histogram/histogram.py) |\n| :------------------------------------------------------------------------------------------------------: | :--------------------------------------------------------------------------------------: |\n| ![elements-hist] | ![histogram-ecdf] |\n\n[histogram-ecdf]: https://github.com/janosh/pymatviz/raw/main/assets/svg/histogram-ecdf.svg\n\n## Scatter Plots\n\nSee [`pymatviz/scatter.py`](pymatviz/scatter.py).\n\n| [`density_scatter_plotly(df, x=x_col, y=y_col, ...)`](assets/scripts/scatter/density_scatter_plotly.py) | [`density_scatter_plotly(df, x=x_col, y=y_col, ...)`](assets/scripts/scatter/density_scatter_plotly.py) |\n| :-----------------------------------------------------------------------------------------------------: | :-----------------------------------------------------------------------------------------------------: |\n| ![density-scatter-plotly] | ![density-scatter-plotly-blobs] |\n| [`density_scatter(xs, ys, ...)`](assets/scripts/scatter/density_scatter.py) | [`density_scatter_with_hist(xs, ys, ...)`](assets/scripts/scatter/density_scatter_with_hist.py) |\n| ![density-scatter] | ![density-scatter-with-hist] |\n| [`density_hexbin(xs, ys, ...)`](assets/scripts/scatter/density_hexbin.py) | [`density_hexbin_with_hist(xs, ys, ...)`](assets/scripts/scatter/density_hexbin_with_hist.py) |\n| ![density-hexbin] | ![density-hexbin-with-hist] |\n\n[density-scatter-plotly]: https://github.com/janosh/pymatviz/raw/main/assets/svg/density-scatter-plotly.svg\n[density-scatter-plotly-blobs]: https://github.com/janosh/pymatviz/raw/main/assets/svg/density-scatter-plotly-blobs.svg\n[density-hexbin-with-hist]: https://github.com/janosh/pymatviz/raw/main/assets/svg/density-hexbin-with-hist.svg\n[density-hexbin]: https://github.com/janosh/pymatviz/raw/main/assets/svg/density-hexbin.svg\n[density-scatter-with-hist]: https://github.com/janosh/pymatviz/raw/main/assets/svg/density-scatter-with-hist.svg\n[density-scatter]: https://github.com/janosh/pymatviz/raw/main/assets/svg/density-scatter.svg\n\n## Uncertainty\n\nSee [`pymatviz/uncertainty.py`](pymatviz/uncertainty.py).\n\n| [`qq_gaussian(y_true, y_pred, y_std)`](assets/scripts/uncertainty/qq_gaussian.py) | [`qq_gaussian(y_true, y_pred, y_std: dict)`](assets/scripts/uncertainty/qq_gaussian.py) |\n| :-------------------------------------------------------------------------------------------------------: | :-------------------------------------------------------------------------------------------------------------: |\n| ![normal-prob-plot] | ![normal-prob-plot-multiple] |\n| [`error_decay_with_uncert(y_true, y_pred, y_std)`](assets/scripts/uncertainty/error_decay_with_uncert.py) | [`error_decay_with_uncert(y_true, y_pred, y_std: dict)`](assets/scripts/uncertainty/error_decay_with_uncert.py) |\n| ![error-decay-with-uncert] | ![error-decay-with-uncert-multiple] |\n\n## Classification\n\nSee [`pymatviz/classify/confusion_matrix.py`](pymatviz/classify/confusion_matrix.py).\n\n| [`confusion_matrix(conf_mat, ...)`](assets/scripts/classify/confusion_matrix.py) | [`confusion_matrix(y_true, y_pred, ...)`](assets/scripts/classify/confusion_matrix.py) |\n| :------------------------------------------------------------------------------: | :------------------------------------------------------------------------------------: |\n| ![stability-confusion-matrix] | ![crystal-system-confusion-matrix] |\n\nSee [`pymatviz/classify/curves.py`](pymatviz/classify/curves.py).\n\n| [`roc_curve_plotly(targets, probs_positive)`](assets/scripts/classify/roc_curve.py) | [`precision_recall_curve_plotly(targets, probs_positive)`](assets/scripts/classify/precision_recall_curve.py) |\n| :---------------------------------------------------------------------------------: | :-----------------------------------------------------------------------------------------------------------: |\n| ![roc-curve-plotly-multiple] | ![precision-recall-curve-plotly-multiple] |\n\n[roc-curve-plotly-multiple]: https://github.com/janosh/pymatviz/raw/main/assets/svg/roc-curve-plotly-multiple.svg\n[precision-recall-curve-plotly-multiple]: https://github.com/janosh/pymatviz/raw/main/assets/svg/precision-recall-curve-plotly-multiple.svg\n[stability-confusion-matrix]: https://github.com/janosh/pymatviz/raw/main/assets/svg/stability-confusion-matrix.svg\n[crystal-system-confusion-matrix]: https://github.com/janosh/pymatviz/raw/main/assets/svg/crystal-system-confusion-matrix.svg\n[error-decay-with-uncert-multiple]: https://github.com/janosh/pymatviz/raw/main/assets/svg/error-decay-with-uncert-multiple.svg\n[error-decay-with-uncert]: https://github.com/janosh/pymatviz/raw/main/assets/svg/error-decay-with-uncert.svg\n[elements-hist]: https://github.com/janosh/pymatviz/raw/main/assets/svg/elements-hist.svg\n[normal-prob-plot-multiple]: https://github.com/janosh/pymatviz/raw/main/assets/svg/normal-prob-plot-multiple.svg\n[normal-prob-plot]: https://github.com/janosh/pymatviz/raw/main/assets/svg/normal-prob-plot.svg\n[ptable-heatmap-plotly-log]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-heatmap-plotly-log.svg\n[ptable-heatmap-plotly-more-hover-data]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-heatmap-plotly-more-hover-data.svg\n[ptable-heatmap-ratio]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-heatmap-ratio.svg\n[ptable-heatmap]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-heatmap.svg\n[spg-num-sunburst]: https://github.com/janosh/pymatviz/raw/main/assets/svg/spg-num-sunburst.svg\n[spg-symbol-sunburst]: https://github.com/janosh/pymatviz/raw/main/assets/svg/spg-symbol-sunburst.svg\n[struct-2d-mp-12712-Hf9Zr9Pd24-disordered]: https://github.com/janosh/pymatviz/raw/main/assets/svg/struct-2d-mp-12712-Hf9Zr9Pd24-disordered.svg\n[struct-2d-mp-19017-Li4Mn0.8Fe1.6P4C1.6O16-disordered]: https://github.com/janosh/pymatviz/raw/main/assets/svg/struct-2d-mp-19017-Li4Mn0.8Fe1.6P4C1.6O16-disordered.svg\n\n## How to cite `pymatviz`\n\nSee [`citation.cff`](citation.cff) or cite the [Zenodo record](https://zenodo.org/badge/latestdoi/340898532) using the following BibTeX entry:\n\n```bib\n@software{riebesell_pymatviz_2022,\n title = {Pymatviz: visualization toolkit for materials informatics},\n author = {Riebesell, Janosh and Yang, Haoyu and Goodall, Rhys and Baird, Sterling G.},\n date = {2022-10-01},\n year = {2022},\n doi = {10.5281/zenodo.7486816},\n url = {https://github.com/janosh/pymatviz},\n note = {10.5281/zenodo.7486816 - https://github.com/janosh/pymatviz},\n urldate = {2023-01-01}, % optional, replace with your date of access\n version = {0.8.2}, % replace with the version you use\n}\n```\n",
"bugtrack_url": null,
"license": "MIT License\n \n Copyright (c) 2021 Janosh Riebesell\n \n Permission is hereby granted, free of charge, to any person obtaining a copy\n of this software and associated documentation files (the \"Software\"), to deal\n in the Software without restriction, including without limitation the rights\n to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n copies of the Software, and to permit persons to whom the Software is\n furnished to do so, subject to the following conditions:\n \n The above copyright notice and this permission notice shall be included in all\n copies or substantial portions of the Software.\n \n The software is provided \"as is\", without warranty of any kind, express or\n implied, including but not limited to the warranties of merchantability,\n fitness for a particular purpose and noninfringement. In no event shall the\n authors or copyright holders be liable for any claim, damages or other\n liability, whether in an action of contract, tort or otherwise, arising from,\n out of or in connection with the software or the use or other dealings in the\n software.\n ",
"summary": "A toolkit for visualizations in materials informatics",
"version": "0.15.1",
"project_urls": {
"Homepage": "https://github.com/janosh/pymatviz"
},
"split_keywords": [
"chemistry",
" data visualization",
" materials discovery",
" materials informatics",
" matplotlib",
" plotly",
" science"
],
"urls": [
{
"comment_text": null,
"digests": {
"blake2b_256": "5fcf62a159091fa2f375d84f8171c2a3a01a77908be82df5a17f6666fea1ff43",
"md5": "aede3b4a704d70f02d63e64daf55fd06",
"sha256": "ee3a072a2c008054bf329d9b484cd622547bceae395adcbfaa91beb5efcd3ae3"
},
"downloads": -1,
"filename": "pymatviz-0.15.1-py3-none-any.whl",
"has_sig": false,
"md5_digest": "aede3b4a704d70f02d63e64daf55fd06",
"packagetype": "bdist_wheel",
"python_version": "py3",
"requires_python": ">=3.10",
"size": 179804,
"upload_time": "2025-01-28T18:42:29",
"upload_time_iso_8601": "2025-01-28T18:42:29.375508Z",
"url": "https://files.pythonhosted.org/packages/5f/cf/62a159091fa2f375d84f8171c2a3a01a77908be82df5a17f6666fea1ff43/pymatviz-0.15.1-py3-none-any.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": null,
"digests": {
"blake2b_256": "a0caeb270bd89c8fa6df8778ba71864a27c8a7139a58ab61f1224ef7e84d1be3",
"md5": "996a1b79950727c26e77da47b244f988",
"sha256": "8f3d60147fbd334a698ab9ded3398357f2cdd90b9c4072cae3c8e9ad06a1adf5"
},
"downloads": -1,
"filename": "pymatviz-0.15.1.tar.gz",
"has_sig": false,
"md5_digest": "996a1b79950727c26e77da47b244f988",
"packagetype": "sdist",
"python_version": "source",
"requires_python": ">=3.10",
"size": 191656,
"upload_time": "2025-01-28T18:42:32",
"upload_time_iso_8601": "2025-01-28T18:42:32.115324Z",
"url": "https://files.pythonhosted.org/packages/a0/ca/eb270bd89c8fa6df8778ba71864a27c8a7139a58ab61f1224ef7e84d1be3/pymatviz-0.15.1.tar.gz",
"yanked": false,
"yanked_reason": null
}
],
"upload_time": "2025-01-28 18:42:32",
"github": true,
"gitlab": false,
"bitbucket": false,
"codeberg": false,
"github_user": "janosh",
"github_project": "pymatviz",
"travis_ci": false,
"coveralls": false,
"github_actions": true,
"lcname": "pymatviz"
}
