build based on 6ac349a

previews/PR84/.documenter-siteinfo.json

@@ -1 +1 @@
-{"documenter":{"julia_version":"1.10.4","generation_timestamp":"2024-07-14T20:30:01","documenter_version":"1.5.0"}}
+{"documenter":{"julia_version":"1.10.4","generation_timestamp":"2024-07-14T20:53:13","documenter_version":"1.5.0"}}

previews/PR84/generated/ACE-aHfO2/fit-ace-ahfo2/index.html

@@ -50,7 +50,7 @@
 learn!(lb, ds_train, ws, int)
 @save_var res_path lb.β
 @save_var res_path lb.β0
-lb.β, lb.β0</code></pre><pre class="documenter-example-output"><code class="nohighlight hljs ansi">([1001.1698497533798, 520.2417706251144, 186.64902985095978, 34.05733581446111, 115.6989834997803, 34.89271420217119, -17.48350385064259, -0.7188793327659369, 9748.926515579224, 5355.464530944824  …  144.0935276299715, 60.599256217479706, -1723.5653915405273, -475.87929916381836, 109.70664930343628, -1344.190481185913, 2513.2482299804688, 3144.4865493774414, -956.5331473946571, -846.2002086639404], [0.0])</code></pre><h2 id="Post-process-results"><a class="docs-heading-anchor" href="#Post-process-results">Post-process results</a><a id="Post-process-results-1"></a><a class="docs-heading-anchor-permalink" href="#Post-process-results" title="Permalink"></a></h2><p>Compute ACE descriptors for energy and forces based on the atomistic test configurations.</p><pre><code class="language-julia hljs">println(&quot;Computing energy descriptors of test dataset...&quot;)
+lb.β, lb.β0</code></pre><pre class="documenter-example-output"><code class="nohighlight hljs ansi">([780.5141793489456, 437.98936384916306, 169.29692785441875, 32.18506378494203, 93.58582463860512, 21.663394873961806, -25.325369023019448, -4.765742309449706, 8829.699081420898, 4827.555494308472  …  177.42781195323914, 62.89208509027958, -2425.869758605957, -637.7372426986694, 130.5160734653473, -1856.4738302230835, 3445.7537689208984, 4461.270923614502, -1085.116563796997, -1213.382966041565], [0.0])</code></pre><h2 id="Post-process-results"><a class="docs-heading-anchor" href="#Post-process-results">Post-process results</a><a id="Post-process-results-1"></a><a class="docs-heading-anchor-permalink" href="#Post-process-results" title="Permalink"></a></h2><p>Compute ACE descriptors for energy and forces based on the atomistic test configurations.</p><pre><code class="language-julia hljs">println(&quot;Computing energy descriptors of test dataset...&quot;)
 e_descr_test = compute_local_descriptors(conf_test, basis;
                                          pbar = false)
 println(&quot;Computing force descriptors of test dataset...&quot;)
@@ -84,13 +84,13 @@
 train_metrics = merge(e_train_metrics, f_train_metrics)
 @save_dict res_path train_metrics
 train_metrics</code></pre><pre class="documenter-example-output"><code class="nohighlight hljs ansi">OrderedCollections.OrderedDict{String, Float64} with 7 entries:
-  &quot;e_train_mae&quot;      =&gt; 0.00164371
-  &quot;e_train_rmse&quot;     =&gt; 0.00200351
-  &quot;e_train_rsq&quot;      =&gt; 0.503956
-  &quot;f_train_mae&quot;      =&gt; 0.172798
-  &quot;f_train_rmse&quot;     =&gt; 0.220975
-  &quot;f_train_rsq&quot;      =&gt; 0.848918
-  &quot;f_train_mean_cos&quot; =&gt; 0.888441</code></pre><p>Compute and save test metrics.</p><pre><code class="language-julia hljs">e_test_metrics = get_metrics(e_test, e_test_pred,
+  &quot;e_train_mae&quot;      =&gt; 0.00197873
+  &quot;e_train_rmse&quot;     =&gt; 0.00236388
+  &quot;e_train_rsq&quot;      =&gt; 0.445006
+  &quot;f_train_mae&quot;      =&gt; 0.171558
+  &quot;f_train_rmse&quot;     =&gt; 0.219571
+  &quot;f_train_rsq&quot;      =&gt; 0.853624
+  &quot;f_train_mean_cos&quot; =&gt; 0.888676</code></pre><p>Compute and save test metrics.</p><pre><code class="language-julia hljs">e_test_metrics = get_metrics(e_test, e_test_pred,
                              metrics = [mae, rmse, rsq],
                              label = &quot;e_test&quot;)
 f_test_metrics = get_metrics(f_test, f_test_pred,
@@ -99,28 +99,28 @@
 test_metrics = merge(e_test_metrics, f_test_metrics)
 @save_dict res_path test_metrics
 test_metrics</code></pre><pre class="documenter-example-output"><code class="nohighlight hljs ansi">OrderedCollections.OrderedDict{String, Float64} with 7 entries:
-  &quot;e_test_mae&quot;      =&gt; 0.000914066
-  &quot;e_test_rmse&quot;     =&gt; 0.00113829
-  &quot;e_test_rsq&quot;      =&gt; 0.887067
-  &quot;f_test_mae&quot;      =&gt; 0.172838
-  &quot;f_test_rmse&quot;     =&gt; 0.218647
-  &quot;f_test_rsq&quot;      =&gt; 0.851475
-  &quot;f_test_mean_cos&quot; =&gt; 0.887394</code></pre><p>Plot and save energy results.</p><pre><code class="language-julia hljs">e_plot = plot_energy(e_train, e_train_pred,
+  &quot;e_test_mae&quot;      =&gt; 0.000679435
+  &quot;e_test_rmse&quot;     =&gt; 0.000838268
+  &quot;e_test_rsq&quot;      =&gt; 0.931151
+  &quot;f_test_mae&quot;      =&gt; 0.174184
+  &quot;f_test_rmse&quot;     =&gt; 0.220284
+  &quot;f_test_rsq&quot;      =&gt; 0.844581
+  &quot;f_test_mean_cos&quot; =&gt; 0.886392</code></pre><p>Plot and save energy results.</p><pre><code class="language-julia hljs">e_plot = plot_energy(e_train, e_train_pred,
                      e_test, e_test_pred)
 @save_fig res_path e_plot
-DisplayAs.PNG(e_plot)</code></pre><img src="b4a5900e.png" alt="Example block output"/><p>Plot and save force results.</p><pre><code class="language-julia hljs">f_plot = plot_forces(f_train, f_train_pred,
+DisplayAs.PNG(e_plot)</code></pre><img src="065bddf5.png" alt="Example block output"/><p>Plot and save force results.</p><pre><code class="language-julia hljs">f_plot = plot_forces(f_train, f_train_pred,
                      f_test, f_test_pred)
 @save_fig res_path f_plot
-DisplayAs.PNG(f_plot)</code></pre><img src="876fc9fd.png" alt="Example block output"/><p>Plot and save training force cosine.</p><pre><code class="language-julia hljs">e_train_plot = plot_energy(e_train, e_train_pred)
+DisplayAs.PNG(f_plot)</code></pre><img src="a3e136da.png" alt="Example block output"/><p>Plot and save training force cosine.</p><pre><code class="language-julia hljs">e_train_plot = plot_energy(e_train, e_train_pred)
 f_train_plot = plot_forces(f_train, f_train_pred)
 f_train_cos  = plot_cos(f_train, f_train_pred)
 @save_fig res_path e_train_plot
 @save_fig res_path f_train_plot
 @save_fig res_path f_train_cos
-DisplayAs.PNG(f_train_cos)</code></pre><img src="e01ce35e.png" alt="Example block output"/><p>Plot and save test force cosine.</p><pre><code class="language-julia hljs">e_test_plot = plot_energy(e_test, e_test_pred)
+DisplayAs.PNG(f_train_cos)</code></pre><img src="5828a568.png" alt="Example block output"/><p>Plot and save test force cosine.</p><pre><code class="language-julia hljs">e_test_plot = plot_energy(e_test, e_test_pred)
 f_test_plot = plot_forces(f_test, f_test_pred)
 f_test_cos  = plot_cos(f_test, f_test_pred)
 @save_fig res_path e_test_plot
 @save_fig res_path f_test_plot
 @save_fig res_path f_test_cos
-DisplayAs.PNG(f_test_cos)</code></pre><img src="e46be6f3.png" alt="Example block output"/><hr/><p><em>This page was generated using <a href="https://github.com/fredrikekre/Literate.jl">Literate.jl</a>.</em></p></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../../../install-and-run-examples/">« Install and run examples</a><a class="docs-footer-nextpage" href="../../DPP-ACE-aHfO2-1/fit-dpp-ace-ahfo2/">Subsample a-HfO2 dataset with DPP and fit with ACE »</a><div class="flexbox-break"></div><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="auto">Automatic (OS)</option><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option><option value="catppuccin-latte">catppuccin-latte</option><option value="catppuccin-frappe">catppuccin-frappe</option><option value="catppuccin-macchiato">catppuccin-macchiato</option><option value="catppuccin-mocha">catppuccin-mocha</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 1.5.0 on <span class="colophon-date" title="Sunday 14 July 2024 20:29">Sunday 14 July 2024</span>. Using Julia version 1.10.4.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
+DisplayAs.PNG(f_test_cos)</code></pre><img src="93fb20c4.png" alt="Example block output"/><hr/><p><em>This page was generated using <a href="https://github.com/fredrikekre/Literate.jl">Literate.jl</a>.</em></p></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../../../install-and-run-examples/">« Install and run examples</a><a class="docs-footer-nextpage" href="../../DPP-ACE-aHfO2-1/fit-dpp-ace-ahfo2/">Subsample a-HfO2 dataset with DPP and fit with ACE »</a><div class="flexbox-break"></div><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="auto">Automatic (OS)</option><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option><option value="catppuccin-latte">catppuccin-latte</option><option value="catppuccin-frappe">catppuccin-frappe</option><option value="catppuccin-macchiato">catppuccin-macchiato</option><option value="catppuccin-mocha">catppuccin-mocha</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 1.5.0 on <span class="colophon-date" title="Sunday 14 July 2024 20:53">Sunday 14 July 2024</span>. Using Julia version 1.10.4.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>