build based on acb6d22

dev/.documenter-siteinfo.json

@@ -1 +1 @@
-{"documenter":{"julia_version":"1.10.4","generation_timestamp":"2024-07-15T01:13:38","documenter_version":"1.5.0"}}
+{"documenter":{"julia_version":"1.10.5","generation_timestamp":"2024-09-10T11:52:57","documenter_version":"1.7.0"}}

dev/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">([1242.7023253440857, 630.8571449518204, 216.6938755363226, 37.56548034027219, 67.1611388400197, 12.33679509756621, -24.478834742680192, -5.478130754316226, 7421.526586532593, 4094.679774284363  …  132.90092415362597, 52.52969501912594, 299.6722412109375, -200.99234771728516, 233.47557377815247, -1247.5891304016113, 2384.1157760620117, 2508.798370361328, -1028.9364808797836, -627.0598678588867], [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">([491.01288593159455, 294.7593974326153, 125.82010582155652, 26.20505150838783, 42427.93967966774, -9525.341276276733, -2382.1508145106095, -5387.403286539694, 14443.44617601398, 7831.694576818474  …  154.76396491821382, 80.01031290867327, -10758.209062203954, -2280.9842340987743, 160.42636634906447, 1.1924846515824334e6, 606758.4261120087, 32797.81648285364, -1136.1628361606397, 25712.847493903275], [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; 0.00165572
-  &quot;e_train_rmse&quot;     =&gt; 0.00195993
-  &quot;e_train_rsq&quot;      =&gt; 0.636782
-  &quot;f_train_mae&quot;      =&gt; 0.172636
-  &quot;f_train_rmse&quot;     =&gt; 0.220443
-  &quot;f_train_rsq&quot;      =&gt; 0.850353
-  &quot;f_train_mean_cos&quot; =&gt; 0.885082</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; 0.00172714
+  &quot;e_train_rmse&quot;     =&gt; 0.00195173
+  &quot;e_train_rsq&quot;      =&gt; 0.67993
+  &quot;f_train_mae&quot;      =&gt; 0.169383
+  &quot;f_train_rmse&quot;     =&gt; 0.21609
+  &quot;f_train_rsq&quot;      =&gt; 0.853596
+  &quot;f_train_mean_cos&quot; =&gt; 0.890831</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; 0.000765467
-  &quot;e_test_rmse&quot;     =&gt; 0.000914509
-  &quot;e_test_rsq&quot;      =&gt; 0.877683
-  &quot;f_test_mae&quot;      =&gt; 0.174559
-  &quot;f_test_rmse&quot;     =&gt; 0.219897
-  &quot;f_test_rsq&quot;      =&gt; 0.851416
-  &quot;f_test_mean_cos&quot; =&gt; 0.888488</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; 0.000878692
+  &quot;e_test_rmse&quot;     =&gt; 0.0010397
+  &quot;e_test_rsq&quot;      =&gt; 0.890499
+  &quot;f_test_mae&quot;      =&gt; 0.175036
+  &quot;f_test_rmse&quot;     =&gt; 0.220228
+  &quot;f_test_rsq&quot;      =&gt; 0.844689
+  &quot;f_test_mean_cos&quot; =&gt; 0.888863</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="cbafa9be.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="f891e72c.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="e3b2bc27.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="7417f596.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="e61e3a7f.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="4944f915.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="22f87735.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="Monday 15 July 2024 01:13">Monday 15 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="7a13086f.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 1.7.0 on <span class="colophon-date" title="Tuesday 10 September 2024 11:52">Tuesday 10 September 2024</span>. Using Julia version 1.10.5.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>