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add MP (train set) elem count heatmap for comparison with WBM (test s…
…et) heatmap
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,95 @@ | ||
| # %% | ||
| import os | ||
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| import pandas as pd | ||
| from pymatviz import count_elements, ptable_heatmap_plotly | ||
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| from matbench_discovery import ROOT, today | ||
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| module_dir = os.path.dirname(__file__) | ||
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| """ | ||
| Compare MP and WBM elemental prevalence. Starting with WBM, MP below. | ||
| """ | ||
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| # %% | ||
| df_summary = pd.read_csv(f"{module_dir}/2022-10-19-wbm-summary.csv").set_index( | ||
| "material_id" | ||
| ) | ||
| elem_counts = count_elements(df_summary.formula).astype(int) | ||
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| elem_counts.to_json( | ||
| f"{ROOT}/site/src/routes/about-the-test-set/{today}-wbm-element-counts.json" | ||
| ) | ||
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| # %% | ||
| fig = ptable_heatmap_plotly( | ||
| elem_counts, | ||
| log=True, | ||
| colorscale="YlGnBu", | ||
| hover_props=dict(atomic_number="atomic number"), | ||
| hover_data=elem_counts, | ||
| font_size="1vw", | ||
| ) | ||
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| title = "WBM Elements" | ||
| fig.update_layout( | ||
| title=dict(text=title, x=0.35, y=0.9, font_size=20), | ||
| xaxis=dict(fixedrange=True), | ||
| yaxis=dict(fixedrange=True), | ||
| paper_bgcolor="rgba(0,0,0,0)", | ||
| ) | ||
| fig.show() | ||
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| # %% | ||
| fig.write_image(f"{module_dir}/{today}-wbm-elements.svg", width=1000, height=500) | ||
| # fig.write_html( | ||
| # f"{module_dir}/{today}-wbm-elements.svelte", | ||
| # include_plotlyjs=False, | ||
| # full_html=False, | ||
| # config=dict(showTips=False, displayModeBar=False, responsive=True), | ||
| # ) | ||
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| # %% load MP training set | ||
| df = pd.read_json(f"{module_dir}/../mp/2022-08-13-mp-energies.json.gz") | ||
| elem_counts = count_elements(df.formula_pretty).astype(int) | ||
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| elem_counts.to_json( | ||
| f"{ROOT}/site/src/routes/about-the-test-set/{today}-mp-element-counts.json" | ||
| ) | ||
| elem_counts.describe() | ||
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| # %% | ||
| fig = ptable_heatmap_plotly( | ||
| elem_counts[elem_counts > 1], | ||
| log=True, | ||
| colorscale="YlGnBu", | ||
| hover_props=dict(atomic_number="atomic number"), | ||
| hover_data=elem_counts, | ||
| font_size="1vw", | ||
| ) | ||
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| title = "MP Elements" | ||
| fig.update_layout( | ||
| title=dict(text=title, x=0.35, y=0.9, font_size=20), | ||
| xaxis=dict(fixedrange=True), | ||
| yaxis=dict(fixedrange=True), | ||
| paper_bgcolor="rgba(0,0,0,0)", | ||
| ) | ||
| fig.show() | ||
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| # %% | ||
| fig.write_image(f"{module_dir}/{today}-mp-elements.svg", width=1000, height=500) | ||
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| # fig.write_html( | ||
| # f"{module_dir}/{today}-mp-elements.svelte", | ||
| # include_plotlyjs=False, | ||
| # full_html=False, | ||
| # config=dict(showTips=False, displayModeBar=False, responsive=True), | ||
| # ) |
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| Original file line number | Diff line number | Diff line change |
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@@ -2,3 +2,4 @@ | |
| /// <reference types="mdsvex/globals" /> | ||
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| declare module '*.md' | ||
| declare module '*package.json' | ||
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1 change: 1 addition & 0 deletions
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site/src/routes/about-the-test-set/2023-01-08-wbm-element-counts.json
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| @@ -0,0 +1 @@ | ||
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