pymatviz


Namepymatviz JSON
Version 0.14.0 PyPI version JSON
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home_pageNone
SummaryA toolkit for visualizations in materials informatics
upload_time2024-11-21 15:55:34
maintainerNone
docs_urlNone
authorNone
requires_python>=3.10
licenseMIT 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
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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.

[![Tests](https://github.com/janosh/pymatviz/actions/workflows/test.yml/badge.svg)](https://github.com/janosh/pymatviz/actions/workflows/test.yml)
[![This project supports Python 3.10+](https://img.shields.io/badge/Python-3.10+-blue.svg?logo=python&logoColor=white)](https://python.org/downloads)
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</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
[Launch Codespace]: https://img.shields.io/badge/Launch-Codespace-darkblue?logo=github
[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]                                                      |                                               ![ptable-heatmap-ratio][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-more-hover-data]                               |                                          ![ptable-heatmap-plotly-log][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]                                                        |                                                ![ptable-hists-plotly][ptable-hists-plotly]                                                 |
|                     [`ptable_scatters(data, colormap="coolwarm")`](assets/scripts/ptable_matplotlib/ptable_scatters.py)                     |                                  [`ptable_lines(data)`](assets/scripts/ptable_matplotlib/ptable_lines.py)                                  |
|                                              ![ptable-scatters-parity][ptable-scatters-parity]                                              |                                                       ![ptable-lines][ptable-lines]                                                        |
| [`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-2]                                             |                                            ![ptable-heatmap-splits-3][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-2]                                      |                                     ![ptable-heatmap-splits-plotly-3][ptable-heatmap-splits-plotly-3]                                      |

[ptable-hists]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-hists.svg
[ptable-lines]: 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

### 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-bands]                                   |                                     ![phonon-dos][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-2758]                   |                  ![phonon-bands-and-dos-mp-23907][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/(mpl|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-19017-Li4Mn0.8Fe1.6P4C1.6O16-disordered] |   ![struct-2d-mp-12712-Hf9Zr9Pd24-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-2d-plotly]                |      ![matbench-phonons-structures-3d-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

## 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]                             |                              ![xrd-pattern-multiple][xrd-pattern-multiple]                              |
| [`xrd_pattern(struct_dict, stack="horizontal")`](assets/scripts/xrd/xrd_pattern.py) | [`xrd_pattern(struct_dict, stack="vertical", title="Custom Title")`](assets/scripts/xrd/xrd_pattern.py) |
|            ![xrd-pattern-horizontal-stack][xrd-pattern-horizontal-stack]            |                        ![xrd-pattern-vertical-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).

| [`rdf_plot(rdf)`](assets/scripts/rdf/element_pair_rdfs.py)  |         [`rdf_plot(rdf, rdf2)`](assets/scripts/rdf/element_pair_rdfs.py)          |
| :---------------------------------------------------------: | :-------------------------------------------------------------------------------: |
| ![element-pair-rdfs-Na8Nb8O24][element-pair-rdfs-Na8Nb8O24] | ![element-pair-rdfs-crystal-vs-amorphous][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-single]                                  |                ![coordination-hist-by-structure-and-element][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-single]                             |                           ![coordination-vs-cutoff-multiple][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-num-sunburst]                             |                               ![spg-symbol-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-bimodal]               |               ![rainclouds-trimodal][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-spglib-vs-aflow-spacegroups]         |           ![sankey-crystal-sys-to-spg-symbol][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

## Histograms

See [`pymatviz/histogram.py`](pymatviz/histogram.py).

| [`spacegroup_bar([65, 134, 225, ...], backend="matplotlib")`](assets/scripts/histogram/spacegroup_bar.py) | [`spacegroup_bar(["C2/m", "P-43m", "Fm-3m", ...], backend="matplotlib")`](assets/scripts/histogram/spacegroup_bar.py) |
| :-------------------------------------------------------------------------------------------------------: | :-------------------------------------------------------------------------------------------------------------------: |
|                            ![spg-num-hist-matplotlib][spg-num-hist-matplotlib]                            |                               ![spg-symbol-hist-matplotlib][spg-symbol-hist-matplotlib]                               |
|   [`spacegroup_bar([65, 134, 225, ...], backend="plotly")`](assets/scripts/histogram/spacegroup_bar.py)   |   [`spacegroup_bar(["C2/m", "P-43m", "Fm-3m", ...], backend="plotly")`](assets/scripts/histogram/spacegroup_bar.py)   |
|                                ![spg-num-hist-plotly][spg-num-hist-plotly]                                |                                   ![spg-symbol-hist-plotly][spg-symbol-hist-plotly]                                   |
| [`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][elements-hist]                                      |                                           ![histogram-ecdf][histogram-ecdf]                                           |

[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
[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]                            |                      ![density-scatter-plotly-blobs][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]                                   |                         ![density-scatter-with-hist][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]                                    |                          ![density-hexbin-with-hist][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]                                   |                             ![normal-prob-plot-multiple][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]                            |                      ![error-decay-with-uncert-multiple][error-decay-with-uncert-multiple]                      |

## Cumulative Metrics

See [`pymatviz/cumulative.py`](pymatviz/cumulative.py).

| [`cumulative_error(preds, targets)`](assets/scripts/uncertainty/cumulative.py) | [`cumulative_residual(preds, targets)`](assets/scripts/uncertainty/cumulative.py) |
| :----------------------------------------------------------------------------: | :-------------------------------------------------------------------------------: |
|                     ![cumulative-error][cumulative-error]                      |                    ![cumulative-residual][cumulative-residual]                    |

## Classification

See [`pymatviz/relevance.py`](pymatviz/relevance.py).

| [`roc_curve(targets, proba_pos)`](assets/scripts/relevance/roc_curve.py) | [`precision_recall_curve(targets, proba_pos)`](assets/scripts/relevance/precision_recall_curve.py) |
| :----------------------------------------------------------------------: | :------------------------------------------------------------------------------------------------: |
|                         ![roc-curve][roc-curve]                          |                         ![precision-recall-curve][precision-recall-curve]                          |

[cumulative-error]: https://github.com/janosh/pymatviz/raw/main/assets/svg/cumulative-error.svg
[cumulative-residual]: https://github.com/janosh/pymatviz/raw/main/assets/svg/cumulative-residual.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
[matbench-phonons-structures-2d]: https://github.com/janosh/pymatviz/raw/main/assets/svg/matbench-phonons-structures-2d.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
[precision-recall-curve]: https://github.com/janosh/pymatviz/raw/main/assets/svg/precision-recall-curve.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
[residual-vs-actual]: https://github.com/janosh/pymatviz/raw/main/assets/svg/residual-vs-actual.svg
[roc-curve]: https://github.com/janosh/pymatviz/raw/main/assets/svg/roc-curve.svg
[scatter-with-err-bar]: https://github.com/janosh/pymatviz/raw/main/assets/svg/scatter-with-err-bar.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/17/23/1d19e6c291beee57c6748911aa43a38855d00f60141163eafde0c381b60c/pymatviz-0.14.0.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[![Tests](https://github.com/janosh/pymatviz/actions/workflows/test.yml/badge.svg)](https://github.com/janosh/pymatviz/actions/workflows/test.yml)\n[![This project supports Python 3.10+](https://img.shields.io/badge/Python-3.10+-blue.svg?logo=python&logoColor=white)](https://python.org/downloads)\n[![PyPI](https://img.shields.io/pypi/v/pymatviz?logo=pypi&logoColor=white)](https://pypi.org/project/pymatviz)\n[![PyPI Downloads](https://img.shields.io/pypi/dm/pymatviz?logo=icloud&logoColor=white)](https://pypistats.org/packages/pymatviz)\n[![Zenodo](https://img.shields.io/badge/DOI-10.5281/zenodo.10456384-blue?logo=Zenodo&logoColor=white)](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[Launch Codespace]: https://img.shields.io/badge/Launch-Codespace-darkblue?logo=github\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]                                                      |                                               ![ptable-heatmap-ratio][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-more-hover-data]                               |                                          ![ptable-heatmap-plotly-log][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]                                                        |                                                ![ptable-hists-plotly][ptable-hists-plotly]                                                 |\n|                     [`ptable_scatters(data, colormap=\"coolwarm\")`](assets/scripts/ptable_matplotlib/ptable_scatters.py)                     |                                  [`ptable_lines(data)`](assets/scripts/ptable_matplotlib/ptable_lines.py)                                  |\n|                                              ![ptable-scatters-parity][ptable-scatters-parity]                                              |                                                       ![ptable-lines][ptable-lines]                                                        |\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-2]                                             |                                            ![ptable-heatmap-splits-3][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-2]                                      |                                     ![ptable-heatmap-splits-plotly-3][ptable-heatmap-splits-plotly-3]                                      |\n\n[ptable-hists]: https://github.com/janosh/pymatviz/raw/main/assets/svg/ptable-hists.svg\n[ptable-lines]: 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\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-bands]                                   |                                     ![phonon-dos][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-2758]                   |                  ![phonon-bands-and-dos-mp-23907][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/(mpl|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-19017-Li4Mn0.8Fe1.6P4C1.6O16-disordered] |   ![struct-2d-mp-12712-Hf9Zr9Pd24-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-2d-plotly]                |      ![matbench-phonons-structures-3d-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## 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]                             |                              ![xrd-pattern-multiple][xrd-pattern-multiple]                              |\n| [`xrd_pattern(struct_dict, stack=\"horizontal\")`](assets/scripts/xrd/xrd_pattern.py) | [`xrd_pattern(struct_dict, stack=\"vertical\", title=\"Custom Title\")`](assets/scripts/xrd/xrd_pattern.py) |\n|            ![xrd-pattern-horizontal-stack][xrd-pattern-horizontal-stack]            |                        ![xrd-pattern-vertical-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| [`rdf_plot(rdf)`](assets/scripts/rdf/element_pair_rdfs.py)  |         [`rdf_plot(rdf, rdf2)`](assets/scripts/rdf/element_pair_rdfs.py)          |\n| :---------------------------------------------------------: | :-------------------------------------------------------------------------------: |\n| ![element-pair-rdfs-Na8Nb8O24][element-pair-rdfs-Na8Nb8O24] | ![element-pair-rdfs-crystal-vs-amorphous][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-single]                                  |                ![coordination-hist-by-structure-and-element][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-single]                             |                           ![coordination-vs-cutoff-multiple][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-num-sunburst]                             |                               ![spg-symbol-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-bimodal]               |               ![rainclouds-trimodal][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-spglib-vs-aflow-spacegroups]         |           ![sankey-crystal-sys-to-spg-symbol][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## Histograms\n\nSee [`pymatviz/histogram.py`](pymatviz/histogram.py).\n\n| [`spacegroup_bar([65, 134, 225, ...], backend=\"matplotlib\")`](assets/scripts/histogram/spacegroup_bar.py) | [`spacegroup_bar([\"C2/m\", \"P-43m\", \"Fm-3m\", ...], backend=\"matplotlib\")`](assets/scripts/histogram/spacegroup_bar.py) |\n| :-------------------------------------------------------------------------------------------------------: | :-------------------------------------------------------------------------------------------------------------------: |\n|                            ![spg-num-hist-matplotlib][spg-num-hist-matplotlib]                            |                               ![spg-symbol-hist-matplotlib][spg-symbol-hist-matplotlib]                               |\n|   [`spacegroup_bar([65, 134, 225, ...], backend=\"plotly\")`](assets/scripts/histogram/spacegroup_bar.py)   |   [`spacegroup_bar([\"C2/m\", \"P-43m\", \"Fm-3m\", ...], backend=\"plotly\")`](assets/scripts/histogram/spacegroup_bar.py)   |\n|                                ![spg-num-hist-plotly][spg-num-hist-plotly]                                |                                   ![spg-symbol-hist-plotly][spg-symbol-hist-plotly]                                   |\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|                                      ![elements-hist][elements-hist]                                      |                                           ![histogram-ecdf][histogram-ecdf]                                           |\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[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]                            |                      ![density-scatter-plotly-blobs][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]                                   |                         ![density-scatter-with-hist][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]                                    |                          ![density-hexbin-with-hist][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]                                   |                             ![normal-prob-plot-multiple][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]                            |                      ![error-decay-with-uncert-multiple][error-decay-with-uncert-multiple]                      |\n\n## Cumulative Metrics\n\nSee [`pymatviz/cumulative.py`](pymatviz/cumulative.py).\n\n| [`cumulative_error(preds, targets)`](assets/scripts/uncertainty/cumulative.py) | [`cumulative_residual(preds, targets)`](assets/scripts/uncertainty/cumulative.py) |\n| :----------------------------------------------------------------------------: | :-------------------------------------------------------------------------------: |\n|                     ![cumulative-error][cumulative-error]                      |                    ![cumulative-residual][cumulative-residual]                    |\n\n## Classification\n\nSee [`pymatviz/relevance.py`](pymatviz/relevance.py).\n\n| [`roc_curve(targets, proba_pos)`](assets/scripts/relevance/roc_curve.py) | [`precision_recall_curve(targets, proba_pos)`](assets/scripts/relevance/precision_recall_curve.py) |\n| :----------------------------------------------------------------------: | :------------------------------------------------------------------------------------------------: |\n|                         ![roc-curve][roc-curve]                          |                         ![precision-recall-curve][precision-recall-curve]                          |\n\n[cumulative-error]: https://github.com/janosh/pymatviz/raw/main/assets/svg/cumulative-error.svg\n[cumulative-residual]: https://github.com/janosh/pymatviz/raw/main/assets/svg/cumulative-residual.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[matbench-phonons-structures-2d]: https://github.com/janosh/pymatviz/raw/main/assets/svg/matbench-phonons-structures-2d.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[precision-recall-curve]: https://github.com/janosh/pymatviz/raw/main/assets/svg/precision-recall-curve.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[residual-vs-actual]: https://github.com/janosh/pymatviz/raw/main/assets/svg/residual-vs-actual.svg\n[roc-curve]: https://github.com/janosh/pymatviz/raw/main/assets/svg/roc-curve.svg\n[scatter-with-err-bar]: https://github.com/janosh/pymatviz/raw/main/assets/svg/scatter-with-err-bar.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",
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    "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. ",
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