diff --git a/_sources/core/QUICKSTART.md b/_sources/core/QUICKSTART.md
index fee7abfac..da3210dbc 100644
--- a/_sources/core/QUICKSTART.md
+++ b/_sources/core/QUICKSTART.md
@@ -16,18 +16,23 @@ Quickstart simulation using pre-trained models
 
 1. First, install OCP in a fresh python environment using one of the approaches in [installation documentation](INSTALL).
 2. See what pre-trained potentials are available 
+
 ```{code-cell} ipython3
 from ocpmodels.models.model_registry import available_pretrained_models
 print(available_pretrained_models)
 ```
+
 3. Choose a checkpoint you want to use and download it automatically! We'll use the GemNet-OC potential, trained on both the OC20 and OC22 datasets.
+
 ```{code-cell} ipython3
 from ocpmodels.models.model_registry import model_name_to_local_file
 checkpoint_path = model_name_to_local_file('GemNet-OC OC20+OC22', local_cache='/tmp/ocp_checkpoints/')
 checkpoint_path
 ```
+
 4. Finally, use this checkpoint in an ASE calculator for a simple relaxation!
-```
+
+```{code-cell} ipython3
 from ocpmodels.common.relaxation.ase_utils import OCPCalculator
 from ase.build import fcc111, add_adsorbate
 from ase.optimize import BFGS
@@ -52,4 +57,6 @@ plot_atoms(slab, axs[0]);
 plot_atoms(slab, axs[1], rotation=('-90x'))
 axs[0].set_axis_off()
 axs[1].set_axis_off()
-```
\ No newline at end of file
+```
+
+To learn more about what this simulation means and how it fits into catalysis, see the [catalysis tutorial](tutorials/intro)!
\ No newline at end of file
diff --git a/autoapi/index.html b/autoapi/index.html
index ed797e430..56225d048 100644
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@@ -179,6 +179,7 @@
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+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../core/INSTALL.html">Installation</a></li>
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diff --git a/autoapi/ocpmodels/common/data_parallel/index.html b/autoapi/ocpmodels/common/data_parallel/index.html
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+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/INSTALL.html">Installation</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/QUICKSTART.html">Quickstart simulation using pre-trained models</a></li>
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diff --git a/autoapi/ocpmodels/common/distutils/index.html b/autoapi/ocpmodels/common/distutils/index.html
index cd4348a31..9fd15ea1f 100644
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+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/INSTALL.html">Installation</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/QUICKSTART.html">Quickstart simulation using pre-trained models</a></li>
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diff --git a/autoapi/ocpmodels/common/flags/index.html b/autoapi/ocpmodels/common/flags/index.html
index b87c40631..34424968c 100644
--- a/autoapi/ocpmodels/common/flags/index.html
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+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/INSTALL.html">Installation</a></li>
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diff --git a/autoapi/ocpmodels/common/gp_utils/index.html b/autoapi/ocpmodels/common/gp_utils/index.html
index ed0a05b89..282b68633 100644
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index dfc00ec2b..80d5bedfc 100644
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+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
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diff --git a/autoapi/ocpmodels/common/index.html b/autoapi/ocpmodels/common/index.html
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+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../core/INSTALL.html">Installation</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../core/QUICKSTART.html">Quickstart simulation using pre-trained models</a></li>
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diff --git a/autoapi/ocpmodels/common/logger/index.html b/autoapi/ocpmodels/common/logger/index.html
index d50cfdb13..4bbcb6cbb 100644
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+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
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diff --git a/autoapi/ocpmodels/common/relaxation/index.html b/autoapi/ocpmodels/common/relaxation/index.html
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index 85dd6acf0..78d496c5d 100644
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diff --git a/autoapi/ocpmodels/datasets/_utils/index.html b/autoapi/ocpmodels/datasets/_utils/index.html
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+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/INSTALL.html">Installation</a></li>
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diff --git a/autoapi/ocpmodels/modules/scaling/scale_factor/index.html b/autoapi/ocpmodels/modules/scaling/scale_factor/index.html
index 2b3a0a970..09ddb11a4 100644
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diff --git a/autoapi/ocpmodels/modules/scaling/util/index.html b/autoapi/ocpmodels/modules/scaling/util/index.html
index a22d80711..1f67998af 100644
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diff --git a/autoapi/ocpmodels/modules/scheduler/index.html b/autoapi/ocpmodels/modules/scheduler/index.html
index 56df925de..048cdf5f6 100644
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+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/INSTALL.html">Installation</a></li>
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diff --git a/autoapi/ocpmodels/modules/transforms/index.html b/autoapi/ocpmodels/modules/transforms/index.html
index 8894b1882..b3583412c 100644
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+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/INSTALL.html">Installation</a></li>
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+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/INSTALL.html">Installation</a></li>
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diff --git a/autoapi/ocpmodels/preprocessing/index.html b/autoapi/ocpmodels/preprocessing/index.html
index 5a2c4218e..fac9bb407 100644
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+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../core/INSTALL.html">Installation</a></li>
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diff --git a/autoapi/ocpmodels/tasks/index.html b/autoapi/ocpmodels/tasks/index.html
index 0c51bce0f..69b79f7d9 100644
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 <ul class="nav bd-sidenav">
+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../core/INSTALL.html">Installation</a></li>
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diff --git a/autoapi/ocpmodels/tasks/task/index.html b/autoapi/ocpmodels/tasks/task/index.html
index 3e3ef43e7..884824787 100644
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 <ul class="nav bd-sidenav">
+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/INSTALL.html">Installation</a></li>
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diff --git a/autoapi/ocpmodels/trainers/base_trainer/index.html b/autoapi/ocpmodels/trainers/base_trainer/index.html
index a48979e68..d224cb6ba 100644
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+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/INSTALL.html">Installation</a></li>
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diff --git a/autoapi/ocpmodels/trainers/index.html b/autoapi/ocpmodels/trainers/index.html
index f190f9a7a..d9d07a50d 100644
--- a/autoapi/ocpmodels/trainers/index.html
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+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../core/INSTALL.html">Installation</a></li>
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diff --git a/autoapi/ocpmodels/trainers/ocp_trainer/index.html b/autoapi/ocpmodels/trainers/ocp_trainer/index.html
index d81bc3584..a01acdcef 100644
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+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/INSTALL.html">Installation</a></li>
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diff --git a/core/FAQ.html b/core/FAQ.html
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+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
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diff --git a/core/INSTALL.html b/core/INSTALL.html
index 964a0b04b..a40a1e387 100644
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 <ul class="current nav bd-sidenav">
+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
 <li class="toctree-l1 current active"><a class="current reference internal" href="#">Installation</a></li>
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diff --git a/core/LICENSE.html b/core/LICENSE.html
index 4a5e51801..9269db217 100644
--- a/core/LICENSE.html
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@@ -179,6 +179,7 @@
         </ul>
         <p aria-level="2" class="caption" role="heading"><span class="caption-text">Quickstart &amp; Installation</span></p>
 <ul class="current nav bd-sidenav">
+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="INSTALL.html">Installation</a></li>
 <li class="toctree-l1"><a class="reference internal" href="QUICKSTART.html">Quickstart simulation using pre-trained models</a></li>
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diff --git a/core/MODELS.html b/core/MODELS.html
index b1d909764..774f56f01 100644
--- a/core/MODELS.html
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         <p aria-level="2" class="caption" role="heading"><span class="caption-text">Quickstart &amp; Installation</span></p>
 <ul class="nav bd-sidenav">
+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="INSTALL.html">Installation</a></li>
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diff --git a/core/QUICKSTART.html b/core/QUICKSTART.html
index 9eaa9f94c..95cf1335b 100644
--- a/core/QUICKSTART.html
+++ b/core/QUICKSTART.html
@@ -179,6 +179,7 @@
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         <p aria-level="2" class="caption" role="heading"><span class="caption-text">Quickstart &amp; Installation</span></p>
 <ul class="current nav bd-sidenav">
+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="INSTALL.html">Installation</a></li>
 <li class="toctree-l1 current active"><a class="current reference internal" href="#">Quickstart simulation using pre-trained models</a></li>
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@@ -582,7 +583,9 @@ <h1>Quickstart simulation using pre-trained models<a class="headerlink" href="#q
 <ol class="arabic simple" start="4">
 <li><p>Finally, use this checkpoint in an ASE calculator for a simple relaxation!</p></li>
 </ol>
-<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="kn">from</span> <span class="nn">ocpmodels.common.relaxation.ase_utils</span> <span class="kn">import</span> <span class="n">OCPCalculator</span>
+<div class="cell docutils container">
+<div class="cell_input docutils container">
+<div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="kn">from</span> <span class="nn">ocpmodels.common.relaxation.ase_utils</span> <span class="kn">import</span> <span class="n">OCPCalculator</span>
 <span class="kn">from</span> <span class="nn">ase.build</span> <span class="kn">import</span> <span class="n">fcc111</span><span class="p">,</span> <span class="n">add_adsorbate</span>
 <span class="kn">from</span> <span class="nn">ase.optimize</span> <span class="kn">import</span> <span class="n">BFGS</span>
 <span class="kn">import</span> <span class="nn">matplotlib.pyplot</span> <span class="k">as</span> <span class="nn">plt</span>
@@ -608,6 +611,9 @@ <h1>Quickstart simulation using pre-trained models<a class="headerlink" href="#q
 <span class="n">axs</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">.</span><span class="n">set_axis_off</span><span class="p">()</span>
 </pre></div>
 </div>
+</div>
+</div>
+<p>To learn more about what this simulation means and how it fits into catalysis, see the <a class="reference internal" href="#tutorials/intro"><span class="xref myst">catalysis tutorial</span></a>!</p>
 </section>
 
     <script type="text/x-thebe-config">
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+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
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diff --git a/core/datasets/oc20.html b/core/datasets/oc20.html
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+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
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diff --git a/core/datasets/oc22.html b/core/datasets/oc22.html
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 <ul class="nav bd-sidenav">
+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../INSTALL.html">Installation</a></li>
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diff --git a/core/datasets/odac.html b/core/datasets/odac.html
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         <p aria-level="2" class="caption" role="heading"><span class="caption-text">Quickstart &amp; Installation</span></p>
 <ul class="nav bd-sidenav">
+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../INSTALL.html">Installation</a></li>
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diff --git a/execution_time.html b/execution_time.html
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--- a/execution_time.html
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 <ul class="nav bd-sidenav">
+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="core/INSTALL.html">Installation</a></li>
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diff --git a/genindex.html b/genindex.html
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+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="core/INSTALL.html">Installation</a></li>
 <li class="toctree-l1"><a class="reference internal" href="core/QUICKSTART.html">Quickstart simulation using pre-trained models</a></li>
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diff --git a/index.html b/index.html
index 403678e72..e1e0ab842 100644
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 <ul class="nav bd-sidenav">
+<li class="toctree-l1"><a class="reference external" href="https://open-catalyst.metademolab.com/">OCP Demo (no install required!)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="core/INSTALL.html">Installation</a></li>
 <li class="toctree-l1"><a class="reference internal" href="core/QUICKSTART.html">Quickstart simulation using pre-trained models</a></li>
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diff --git a/legacy_tutorials/OCP_Tutorial.html b/legacy_tutorials/OCP_Tutorial.html
index 2cf4628eb..851d0f1c5 100644
--- a/legacy_tutorials/OCP_Tutorial.html
+++ b/legacy_tutorials/OCP_Tutorial.html
@@ -181,6 +181,7 @@
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         <p aria-level="2" class="caption" role="heading"><span class="caption-text">Quickstart &amp; Installation</span></p>
 <ul class="nav bd-sidenav">
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class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common.registry</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common.relaxation.ase_utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common.relaxation</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common.relaxation.ml_relaxation</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common.relaxation.optimizers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common.relaxation.optimizers.lbfgs_torch</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common.transforms</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common.tutorial_utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common.typing</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common.utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.datasets._utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.datasets.ase_datasets</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.datasets.embeddings.atomic_radii</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.datasets.embeddings.continuous_embeddings</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.datasets.embeddings</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.datasets.embeddings.khot_embeddings</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.datasets.embeddings.qmof_khot_embeddings</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.datasets</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.datasets.lmdb_database</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.datasets.lmdb_dataset</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.datasets.oc22_lmdb_dataset</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.datasets.target_metadata_guesser</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.base</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.dimenet_plus_plus</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.activation</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.drop</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.edge_rot_mat</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.equiformer_v2_oc20</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.gaussian_rbf</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.input_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.layer_norm</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.module_list</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.radial_function</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.so2_ops</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.so3</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.trainers.energy_trainer</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.trainers.forces_trainer</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.trainers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.trainers.lr_scheduler</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.transformer_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.wigner</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.escn.escn</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.escn</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.escn.so3</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.gemnet</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.initializers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.atom_update_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.base_layers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.basis_utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.efficient</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.embedding_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.interaction_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.radial_basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.spherical_basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.gemnet</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.initializers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.atom_update_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.base_layers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.basis_utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.efficient</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.embedding_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.interaction_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.radial_basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.spherical_basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.gemnet_oc</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.initializers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.interaction_indices</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.atom_update_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.base_layers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.basis_utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.efficient</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.embedding_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.force_scaler</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.interaction_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.radial_basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.spherical_basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.model_registry</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.painn</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.painn.painn</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.painn.utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.schnet</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.scn</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.scn.sampling</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.scn.scn</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.scn.smearing</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.scn.spherical_harmonics</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.utils.activations</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.utils.basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.evaluator</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.exponential_moving_average</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.loss</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.normalizer</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.scaling.compat</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.scaling.fit</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.scaling</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.scaling.scale_factor</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.scaling.util</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.scheduler</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.transforms</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.preprocessing.atoms_to_graphs</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.preprocessing</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.tasks</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.tasks.task</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.trainers.base_trainer</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.trainers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.trainers.ocp_trainer</span></code>", "Frequently Asked Questions", "Installation", "License", "Pretrained OCP model checkpoints", "Quickstart simulation using pre-trained models", "Training and evaluating models on OCP datasets", "Open Catalyst 2020 (OC20)", "Open Catalyst 2022 (OC22)", "Open Direct Air Capture 2023 (ODAC23)", "Notebook execution times", "<code class=\"docutils literal notranslate\"><span class=\"pre\">ocp</span></code> by Open Catalyst Project", "Open Catalyst Project Tutorial Notebook", "OCP Data Preprocessing Tutorial", "OCP Data Visualization", "Legacy [deprecated] Tutorials", "OCP LMDB Dataset Tutorial", "Using OCP to enumerate adsorbates on catalyst surfaces", "Using OCP to enumerate adsorbates on alloy catalyst surfaces", "Screening catalysts with OCP", "Simple 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relaxations": [[139, "visualize-ml-driven-relaxations"]], "Model development <a name=\"model-dev\"></a>": [[139, "model-development"]], "Atom and Edge Embeddings": [[139, "atom-and-edge-embeddings"]], "Message passing": [[139, "message-passing"]], "Training the model": [[139, "training-the-model"]], "Incorporating triplets and training GemNet-T": [[139, "incorporating-triplets-and-training-gemnet-t"]], "(Optional) OCP Calculator <a name=\"calc\"></a>": [[139, "optional-ocp-calculator"]], "Using the OCP Calculator": [[139, "using-the-ocp-calculator"]], "(Optional) Creating your own LMDBs for use in the OCP repository": [[139, "optional-creating-your-own-lmdbs-for-use-in-the-ocp-repository"]], "Initial Structure to Relaxed Energy (IS2RE) LMDBs": [[139, "initial-structure-to-relaxed-energy-is2re-lmdbs"]], "Structure to Energy and Forces (S2EF) LMDBs": [[139, "structure-to-energy-and-forces-s2ef-lmdbs"], [143, "structure-to-energy-and-forces-s2ef-lmdbs"]], "Running on command line [Preferred way to train models] <a name=\"cmd\"></a>": [[139, "running-on-command-line-preferred-way-to-train-models"]], "Limitations <a name=\"limit\"></a>": [[139, "limitations"]], "Next Steps <a name=\"steps\"></a>": [[139, "next-steps"]], "References": [[139, "references"]], "OCP Data Preprocessing Tutorial": [[140, "ocp-data-preprocessing-tutorial"]], "Generate toy dataset: Relaxation of CO on Cu": [[140, "generate-toy-dataset-relaxation-of-co-on-cu"], [143, "generate-toy-dataset-relaxation-of-co-on-cu"]], "Convert Atoms object to Data object": [[140, "convert-atoms-object-to-data-object"]], "Adding additional info to your Data objects": [[140, "adding-additional-info-to-your-data-objects"]], "OCP Data Visualization": [[141, "ocp-data-visualization"]], "Saving a trajectory video": [[141, "saving-a-trajectory-video"]], "Data contents": [[141, "data-contents"]], "Energy": [[141, "energy"]], "Forces": [[141, "forces"]], "Resources": [[141, "resources"]], "Legacy [deprecated] Tutorials": [[142, "legacy-deprecated-tutorials"]], "OCP LMDB Dataset Tutorial": [[143, "ocp-lmdb-dataset-tutorial"]], "Initial Structure to Relaxed Energy/Structure (IS2RE/IS2RS) LMDBs": [[143, "initial-structure-to-relaxed-energy-structure-is2re-is2rs-lmdbs"]], "Initialize AtomsToGraph feature extractor": [[143, "initialize-atomstograph-feature-extractor"]], "Initialize LMDB file": [[143, "initialize-lmdb-file"]], "Write data to LMDB": [[143, "write-data-to-lmdb"]], "Advanced usage": [[143, "advanced-usage"]], "Interacting with the LMDBs": [[143, "interacting-with-the-lmdbs"]], "Using OCP to enumerate adsorbates on catalyst surfaces": [[144, "using-ocp-to-enumerate-adsorbates-on-catalyst-surfaces"]], "Introduction": [[144, "introduction"], [145, "introduction"], [155, "introduction"]], "Enumerate the adsorbate-slab configurations to run relaxations on": [[144, "enumerate-the-adsorbate-slab-configurations-to-run-relaxations-on"], [145, "enumerate-the-adsorbate-slab-configurations-to-run-relaxations-on"]], "Work out a single example": [[144, "work-out-a-single-example"], [145, "work-out-a-single-example"]], "Run an ML relaxation": [[144, "run-an-ml-relaxation"], [145, "run-an-ml-relaxation"]], "Run all the systems": [[144, "run-all-the-systems"], [145, "run-all-the-systems"]], "Parse the trajectories and post-process": [[144, "parse-the-trajectories-and-post-process"], [145, "parse-the-trajectories-and-post-process"]], "Make parity plots for values obtained by ML v. reported in the paper": [[144, "make-parity-plots-for-values-obtained-by-ml-v-reported-in-the-paper"], [145, "make-parity-plots-for-values-obtained-by-ml-v-reported-in-the-paper"]], "Make figure 6b and compare to literature results": [[144, "make-figure-6b-and-compare-to-literature-results"], [145, "make-figure-6b-and-compare-to-literature-results"]], "Using OCP to enumerate adsorbates on alloy catalyst surfaces": [[145, "using-ocp-to-enumerate-adsorbates-on-alloy-catalyst-surfaces"]], "Next steps": [[145, "next-steps"], [147, "next-steps"], [153, "next-steps"]], "Screening catalysts with OCP": [[146, "screening-catalysts-with-ocp"]], "Simple simulations using the OCP ASE calculator": [[147, "simple-simulations-using-the-ocp-ase-calculator"]], "Calculating adsorption energies": [[147, "calculating-adsorption-energies"]], "Exercises": [[147, "exercises"], [147, "id1"]], "Trends in adsorption energies across metals.": [[147, "trends-in-adsorption-energies-across-metals"]], "Site correlations": [[147, "site-correlations"]], "Convergence study": [[147, "convergence-study"]], "Effects of number of layers": [[147, "effects-of-number-of-layers"]], "Effects of relaxation": [[147, "effects-of-relaxation"]], "Unit cell size": [[147, "unit-cell-size"]], "Summary": [[147, "summary"]], "Advanced OCP usage": [[148, "advanced-ocp-usage"]], "Working with embeddings": [[149, "working-with-embeddings"]], "A diagnostic example": [[149, "a-diagnostic-example"]], "Bulk Cu equation of state example": [[149, "bulk-cu-equation-of-state-example"]], "A clustering example": [[149, "a-clustering-example"]], "Clustering individual atoms": [[149, "clustering-individual-atoms"]], "A simple vector search example": [[149, "a-simple-vector-search-example"]], "Fine-tuning with Python": [[150, "fine-tuning-with-python"]], "Split the data into train, test, val sets": [[150, "split-the-data-into-train-test-val-sets"]], "Setup the training code": [[150, "setup-the-training-code"]], "Setup the training task": [[150, "setup-the-training-task"]], "Run the training task": [[150, "run-the-training-task"]], "Advanced example: Fine-tuning": [[151, "advanced-example-fine-tuning"]], "Mass inference": [[152, "mass-inference"]], "The ASE calculator way": [[152, "the-ase-calculator-way"]], "Comparing ASE calculator and main.py": [[152, "comparing-ase-calculator-and-main-py"]], "Fine tuning a model": [[153, "fine-tuning-a-model"]], "Fine tuning the checkpoint": [[153, "fine-tuning-the-checkpoint"]], "Make the train, test, val splits": [[153, "make-the-train-test-val-splits"]], "Setting up the configuration yaml file": [[153, "setting-up-the-configuration-yaml-file"]], "Running the training job": [[153, "running-the-training-job"]], "Common gotchas with OCP": [[154, "common-gotchas-with-ocp"]], "OutOfMemoryError": [[154, "outofmemoryerror"]], "I want the energy of a gas phase atom": [[154, "i-want-the-energy-of-a-gas-phase-atom"]], "I get wildly different energies from the different models": [[154, "i-get-wildly-different-energies-from-the-different-models"]], "Miscellaneous warnings": [[154, "miscellaneous-warnings"]], "Unrecognized arguments": [[154, "unrecognized-arguments"]], "Unable to identify OCP trainer": [[154, "unable-to-identify-ocp-trainer"]], "Request entity too large - can\u2019t save your Notebook": [[154, "request-entity-too-large-can-t-save-your-notebook"]], "You need at least four atoms for molecules with some models": [[154, "you-need-at-least-four-atoms-for-molecules-with-some-models"]], "To tag or not?": [[154, "to-tag-or-not"]], "Stochastic simulation results": [[154, "stochastic-simulation-results"]], "The forces don\u2019t sum to zero": [[154, "the-forces-don-t-sum-to-zero"]], "Intro and background on OCP and DFT": [[155, "intro-and-background-on-ocp-and-dft"]], "Abstract": [[155, "abstract"]], "Walkthrough video": [[155, "walkthrough-video"]], "Datasets / Tasks": [[155, "datasets-tasks"]], "Checkpoints": [[155, "checkpoints"]], "Goals for this tutorial": [[155, "goals-for-this-tutorial"]], "About the compute environment": [[155, "about-the-compute-environment"]], "Open Catalyst Intro Series": [[156, "open-catalyst-intro-series"]], "Technical presentations": [[157, "technical-presentations"]]}, "indexentries": {"balancedbatchsampler (class in ocpmodels.common.data_parallel)": [[1, "ocpmodels.common.data_parallel.BalancedBatchSampler"]], "ocpcollater (class in 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"ocpmodels.models.gemnet_gp.layers.basis_utils.spherical_bessel_formulas"]], "efficientinteractionbilinear (class in ocpmodels.models.gemnet_gp.layers.efficient)": [[73, "ocpmodels.models.gemnet_gp.layers.efficient.EfficientInteractionBilinear"]], "efficientinteractiondownprojection (class in ocpmodels.models.gemnet_gp.layers.efficient)": [[73, "ocpmodels.models.gemnet_gp.layers.efficient.EfficientInteractionDownProjection"]], "forward() (ocpmodels.models.gemnet_gp.layers.efficient.efficientinteractionbilinear method)": [[73, "ocpmodels.models.gemnet_gp.layers.efficient.EfficientInteractionBilinear.forward"]], "forward() (ocpmodels.models.gemnet_gp.layers.efficient.efficientinteractiondownprojection method)": [[73, "ocpmodels.models.gemnet_gp.layers.efficient.EfficientInteractionDownProjection.forward"]], "ocpmodels.models.gemnet_gp.layers.efficient": [[73, "module-ocpmodels.models.gemnet_gp.layers.efficient"]], "reset_parameters() 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"ocpmodels.models.gemnet_gp.layers.interaction_block.TripletInteraction.forward"]], "ocpmodels.models.gemnet_gp.layers.interaction_block": [[76, "module-ocpmodels.models.gemnet_gp.layers.interaction_block"]], "bernsteinbasis (class in ocpmodels.models.gemnet_gp.layers.radial_basis)": [[77, "ocpmodels.models.gemnet_gp.layers.radial_basis.BernsteinBasis"]], "exponentialenvelope (class in ocpmodels.models.gemnet_gp.layers.radial_basis)": [[77, "ocpmodels.models.gemnet_gp.layers.radial_basis.ExponentialEnvelope"]], "polynomialenvelope (class in ocpmodels.models.gemnet_gp.layers.radial_basis)": [[77, "ocpmodels.models.gemnet_gp.layers.radial_basis.PolynomialEnvelope"]], "radialbasis (class in ocpmodels.models.gemnet_gp.layers.radial_basis)": [[77, "ocpmodels.models.gemnet_gp.layers.radial_basis.RadialBasis"]], "sphericalbesselbasis (class in ocpmodels.models.gemnet_gp.layers.radial_basis)": [[77, "ocpmodels.models.gemnet_gp.layers.radial_basis.SphericalBesselBasis"]], "forward() 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ocpmodels.models.gemnet_gp.layers.spherical_basis)": [[78, "ocpmodels.models.gemnet_gp.layers.spherical_basis.CircularBasisLayer"]], "forward() (ocpmodels.models.gemnet_gp.layers.spherical_basis.circularbasislayer method)": [[78, "ocpmodels.models.gemnet_gp.layers.spherical_basis.CircularBasisLayer.forward"]], "ocpmodels.models.gemnet_gp.layers.spherical_basis": [[78, "module-ocpmodels.models.gemnet_gp.layers.spherical_basis"]], "calculate_interatomic_vectors() (in module ocpmodels.models.gemnet_gp.utils)": [[79, "ocpmodels.models.gemnet_gp.utils.calculate_interatomic_vectors"]], "inner_product_normalized() (in module ocpmodels.models.gemnet_gp.utils)": [[79, "ocpmodels.models.gemnet_gp.utils.inner_product_normalized"]], "mask_neighbors() (in module ocpmodels.models.gemnet_gp.utils)": [[79, "ocpmodels.models.gemnet_gp.utils.mask_neighbors"]], "ocpmodels.models.gemnet_gp.utils": [[79, "module-ocpmodels.models.gemnet_gp.utils"]], "ragged_range() (in module ocpmodels.models.gemnet_gp.utils)": [[79, "ocpmodels.models.gemnet_gp.utils.ragged_range"]], "read_json() (in module ocpmodels.models.gemnet_gp.utils)": [[79, "ocpmodels.models.gemnet_gp.utils.read_json"]], "read_value_json() (in module ocpmodels.models.gemnet_gp.utils)": [[79, "ocpmodels.models.gemnet_gp.utils.read_value_json"]], "repeat_blocks() (in module ocpmodels.models.gemnet_gp.utils)": [[79, "ocpmodels.models.gemnet_gp.utils.repeat_blocks"]], "update_json() (in module ocpmodels.models.gemnet_gp.utils)": [[79, "ocpmodels.models.gemnet_gp.utils.update_json"]], "write_json() (in module ocpmodels.models.gemnet_gp.utils)": [[79, "ocpmodels.models.gemnet_gp.utils.write_json"]], "gemnetoc (class in ocpmodels.models.gemnet_oc.gemnet_oc)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC"]], "calculate_quad_angles() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.calculate_quad_angles"]], "forward() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.forward"]], "generate_graph_dict() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.generate_graph_dict"]], "get_bases() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.get_bases"]], "get_graphs_and_indices() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.get_graphs_and_indices"]], "init_basis_functions() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.init_basis_functions"]], "init_shared_basis_layers() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.init_shared_basis_layers"]], "num_params (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc property)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.num_params"]], "ocpmodels.models.gemnet_oc.gemnet_oc": [[80, "module-ocpmodels.models.gemnet_oc.gemnet_oc"]], "select_symmetric_edges() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.select_symmetric_edges"]], "set_cutoffs() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.set_cutoffs"]], "set_max_neighbors() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.set_max_neighbors"]], "subselect_edges() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.subselect_edges"]], "subselect_graph() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.subselect_graph"]], "symmetrize_edges() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[80, 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ocpmodels.models.gemnet_oc.interaction_indices)": [[83, "ocpmodels.models.gemnet_oc.interaction_indices.get_mixed_triplets"]], "get_quadruplets() (in module ocpmodels.models.gemnet_oc.interaction_indices)": [[83, "ocpmodels.models.gemnet_oc.interaction_indices.get_quadruplets"]], "get_triplets() (in module ocpmodels.models.gemnet_oc.interaction_indices)": [[83, "ocpmodels.models.gemnet_oc.interaction_indices.get_triplets"]], "ocpmodels.models.gemnet_oc.interaction_indices": [[83, "module-ocpmodels.models.gemnet_oc.interaction_indices"]], "atomupdateblock (class in ocpmodels.models.gemnet_oc.layers.atom_update_block)": [[84, "ocpmodels.models.gemnet_oc.layers.atom_update_block.AtomUpdateBlock"]], "outputblock (class in ocpmodels.models.gemnet_oc.layers.atom_update_block)": [[84, "ocpmodels.models.gemnet_oc.layers.atom_update_block.OutputBlock"]], "forward() (ocpmodels.models.gemnet_oc.layers.atom_update_block.atomupdateblock method)": [[84, 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"associated_legendre_polynomials() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": [[86, "ocpmodels.models.gemnet_oc.layers.basis_utils.associated_legendre_polynomials"]], "bessel_basis() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": [[86, "ocpmodels.models.gemnet_oc.layers.basis_utils.bessel_basis"]], "get_sph_harm_basis() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": [[86, "ocpmodels.models.gemnet_oc.layers.basis_utils.get_sph_harm_basis"]], "ocpmodels.models.gemnet_oc.layers.basis_utils": [[86, "module-ocpmodels.models.gemnet_oc.layers.basis_utils"]], "real_sph_harm() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": [[86, "ocpmodels.models.gemnet_oc.layers.basis_utils.real_sph_harm"]], "sph_harm_prefactor() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": [[86, "ocpmodels.models.gemnet_oc.layers.basis_utils.sph_harm_prefactor"]], "spherical_bessel_formulas() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": 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"module-ocpmodels.models.gemnet_oc.layers.embedding_block"]], "forcescaler (class in ocpmodels.models.gemnet_oc.layers.force_scaler)": [[89, "ocpmodels.models.gemnet_oc.layers.force_scaler.ForceScaler"]], "calc_forces() (ocpmodels.models.gemnet_oc.layers.force_scaler.forcescaler method)": [[89, "ocpmodels.models.gemnet_oc.layers.force_scaler.ForceScaler.calc_forces"]], "calc_forces_and_update() (ocpmodels.models.gemnet_oc.layers.force_scaler.forcescaler method)": [[89, "ocpmodels.models.gemnet_oc.layers.force_scaler.ForceScaler.calc_forces_and_update"]], "ocpmodels.models.gemnet_oc.layers.force_scaler": [[89, "module-ocpmodels.models.gemnet_oc.layers.force_scaler"]], "scale() (ocpmodels.models.gemnet_oc.layers.force_scaler.forcescaler method)": [[89, "ocpmodels.models.gemnet_oc.layers.force_scaler.ForceScaler.scale"]], "unscale() (ocpmodels.models.gemnet_oc.layers.force_scaler.forcescaler method)": [[89, "ocpmodels.models.gemnet_oc.layers.force_scaler.ForceScaler.unscale"]], "update() 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"ocpmodels.models.gemnet_oc.layers.radial_basis.ExponentialEnvelope.forward"]], "forward() (ocpmodels.models.gemnet_oc.layers.radial_basis.gaussianbasis method)": [[92, "ocpmodels.models.gemnet_oc.layers.radial_basis.GaussianBasis.forward"]], "forward() (ocpmodels.models.gemnet_oc.layers.radial_basis.polynomialenvelope method)": [[92, "ocpmodels.models.gemnet_oc.layers.radial_basis.PolynomialEnvelope.forward"]], "forward() (ocpmodels.models.gemnet_oc.layers.radial_basis.radialbasis method)": [[92, "ocpmodels.models.gemnet_oc.layers.radial_basis.RadialBasis.forward"]], "forward() (ocpmodels.models.gemnet_oc.layers.radial_basis.sphericalbesselbasis method)": [[92, "ocpmodels.models.gemnet_oc.layers.radial_basis.SphericalBesselBasis.forward"]], "ocpmodels.models.gemnet_oc.layers.radial_basis": [[92, "module-ocpmodels.models.gemnet_oc.layers.radial_basis"]], "circularbasislayer (class in ocpmodels.models.gemnet_oc.layers.spherical_basis)": [[93, "ocpmodels.models.gemnet_oc.layers.spherical_basis.CircularBasisLayer"]], "sphericalbasislayer (class in ocpmodels.models.gemnet_oc.layers.spherical_basis)": [[93, "ocpmodels.models.gemnet_oc.layers.spherical_basis.SphericalBasisLayer"]], "forward() (ocpmodels.models.gemnet_oc.layers.spherical_basis.circularbasislayer method)": [[93, "ocpmodels.models.gemnet_oc.layers.spherical_basis.CircularBasisLayer.forward"]], "forward() (ocpmodels.models.gemnet_oc.layers.spherical_basis.sphericalbasislayer method)": [[93, "ocpmodels.models.gemnet_oc.layers.spherical_basis.SphericalBasisLayer.forward"]], "ocpmodels.models.gemnet_oc.layers.spherical_basis": [[93, "module-ocpmodels.models.gemnet_oc.layers.spherical_basis"]], "calculate_interatomic_vectors() (in module ocpmodels.models.gemnet_oc.utils)": [[94, "ocpmodels.models.gemnet_oc.utils.calculate_interatomic_vectors"]], "get_angle() (in module ocpmodels.models.gemnet_oc.utils)": [[94, "ocpmodels.models.gemnet_oc.utils.get_angle"]], "get_edge_id() (in module ocpmodels.models.gemnet_oc.utils)": [[94, "ocpmodels.models.gemnet_oc.utils.get_edge_id"]], "get_inner_idx() (in module ocpmodels.models.gemnet_oc.utils)": [[94, "ocpmodels.models.gemnet_oc.utils.get_inner_idx"]], "get_neighbor_order() (in module ocpmodels.models.gemnet_oc.utils)": [[94, "ocpmodels.models.gemnet_oc.utils.get_neighbor_order"]], "get_projected_angle() (in module ocpmodels.models.gemnet_oc.utils)": [[94, "ocpmodels.models.gemnet_oc.utils.get_projected_angle"]], "inner_product_clamped() (in module ocpmodels.models.gemnet_oc.utils)": [[94, "ocpmodels.models.gemnet_oc.utils.inner_product_clamped"]], "mask_neighbors() (in module ocpmodels.models.gemnet_oc.utils)": [[94, "ocpmodels.models.gemnet_oc.utils.mask_neighbors"]], "masked_select_sparsetensor_flat() (in module ocpmodels.models.gemnet_oc.utils)": [[94, "ocpmodels.models.gemnet_oc.utils.masked_select_sparsetensor_flat"]], "ocpmodels.models.gemnet_oc.utils": [[94, "module-ocpmodels.models.gemnet_oc.utils"]], "ragged_range() (in module ocpmodels.models.gemnet_oc.utils)": [[94, "ocpmodels.models.gemnet_oc.utils.ragged_range"]], "repeat_blocks() (in module ocpmodels.models.gemnet_oc.utils)": [[94, "ocpmodels.models.gemnet_oc.utils.repeat_blocks"]], "vector_rejection() (in module ocpmodels.models.gemnet_oc.utils)": [[94, "ocpmodels.models.gemnet_oc.utils.vector_rejection"]], "available_pretrained_models (in module ocpmodels.models)": [[95, "ocpmodels.models.available_pretrained_models"]], "model_name_to_local_file() (in module ocpmodels.models)": [[95, "ocpmodels.models.model_name_to_local_file"]], "ocpmodels.models": [[95, "module-ocpmodels.models"]], "model_registry (in module ocpmodels.models.model_registry)": [[96, "ocpmodels.models.model_registry.MODEL_REGISTRY"]], "available_pretrained_models (in module ocpmodels.models.model_registry)": [[96, "ocpmodels.models.model_registry.available_pretrained_models"]], "model_name_to_local_file() (in module ocpmodels.models.model_registry)": [[96, "ocpmodels.models.model_registry.model_name_to_local_file"]], "ocpmodels.models.model_registry": [[96, "module-ocpmodels.models.model_registry"]], "ocpmodels.models.painn": [[97, "module-ocpmodels.models.painn"]], "gatedequivariantblock (class in ocpmodels.models.painn.painn)": [[98, "ocpmodels.models.painn.painn.GatedEquivariantBlock"]], "painn (class in ocpmodels.models.painn.painn)": [[98, "ocpmodels.models.painn.painn.PaiNN"]], "painnmessage (class in ocpmodels.models.painn.painn)": [[98, "ocpmodels.models.painn.painn.PaiNNMessage"]], "painnoutput (class in ocpmodels.models.painn.painn)": [[98, "ocpmodels.models.painn.painn.PaiNNOutput"]], "painnupdate (class in ocpmodels.models.painn.painn)": [[98, "ocpmodels.models.painn.painn.PaiNNUpdate"]], "__repr__() (ocpmodels.models.painn.painn.painn method)": [[98, "ocpmodels.models.painn.painn.PaiNN.__repr__"]], "aggregate() (ocpmodels.models.painn.painn.painnmessage method)": [[98, "ocpmodels.models.painn.painn.PaiNNMessage.aggregate"]], "forward() (ocpmodels.models.painn.painn.gatedequivariantblock method)": [[98, "ocpmodels.models.painn.painn.GatedEquivariantBlock.forward"]], "forward() (ocpmodels.models.painn.painn.painn method)": [[98, "ocpmodels.models.painn.painn.PaiNN.forward"]], "forward() (ocpmodels.models.painn.painn.painnmessage method)": [[98, "ocpmodels.models.painn.painn.PaiNNMessage.forward"]], "forward() (ocpmodels.models.painn.painn.painnoutput method)": [[98, "ocpmodels.models.painn.painn.PaiNNOutput.forward"]], "forward() (ocpmodels.models.painn.painn.painnupdate method)": [[98, "ocpmodels.models.painn.painn.PaiNNUpdate.forward"]], "generate_graph_values() (ocpmodels.models.painn.painn.painn method)": [[98, "ocpmodels.models.painn.painn.PaiNN.generate_graph_values"]], "message() (ocpmodels.models.painn.painn.painnmessage method)": [[98, "ocpmodels.models.painn.painn.PaiNNMessage.message"]], "num_params (ocpmodels.models.painn.painn.painn property)": [[98, "ocpmodels.models.painn.painn.PaiNN.num_params"]], "ocpmodels.models.painn.painn": [[98, "module-ocpmodels.models.painn.painn"]], "reset_parameters() (ocpmodels.models.painn.painn.gatedequivariantblock method)": [[98, "ocpmodels.models.painn.painn.GatedEquivariantBlock.reset_parameters"]], "reset_parameters() (ocpmodels.models.painn.painn.painn method)": [[98, "ocpmodels.models.painn.painn.PaiNN.reset_parameters"]], "reset_parameters() (ocpmodels.models.painn.painn.painnmessage method)": [[98, "ocpmodels.models.painn.painn.PaiNNMessage.reset_parameters"]], "reset_parameters() (ocpmodels.models.painn.painn.painnoutput method)": [[98, "ocpmodels.models.painn.painn.PaiNNOutput.reset_parameters"]], "reset_parameters() (ocpmodels.models.painn.painn.painnupdate method)": [[98, "ocpmodels.models.painn.painn.PaiNNUpdate.reset_parameters"]], "select_symmetric_edges() (ocpmodels.models.painn.painn.painn method)": [[98, "ocpmodels.models.painn.painn.PaiNN.select_symmetric_edges"]], "symmetrize_edges() (ocpmodels.models.painn.painn.painn method)": [[98, "ocpmodels.models.painn.painn.PaiNN.symmetrize_edges"]], "update() (ocpmodels.models.painn.painn.painnmessage method)": [[98, "ocpmodels.models.painn.painn.PaiNNMessage.update"]], "get_edge_id() (in module ocpmodels.models.painn.utils)": [[99, "ocpmodels.models.painn.utils.get_edge_id"]], "ocpmodels.models.painn.utils": [[99, "module-ocpmodels.models.painn.utils"]], "repeat_blocks() (in module ocpmodels.models.painn.utils)": [[99, "ocpmodels.models.painn.utils.repeat_blocks"]], "schnetwrap (class in ocpmodels.models.schnet)": [[100, "ocpmodels.models.schnet.SchNetWrap"]], "_forward() (ocpmodels.models.schnet.schnetwrap method)": [[100, "ocpmodels.models.schnet.SchNetWrap._forward"]], "forward() (ocpmodels.models.schnet.schnetwrap method)": [[100, "ocpmodels.models.schnet.SchNetWrap.forward"]], "num_params (ocpmodels.models.schnet.schnetwrap property)": 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"ocpmodels.models.scn.scn": [[103, "module-ocpmodels.models.scn.scn"]], "gaussiansmearing (class in ocpmodels.models.scn.smearing)": [[104, "ocpmodels.models.scn.smearing.GaussianSmearing"]], "linearsigmoidsmearing (class in ocpmodels.models.scn.smearing)": [[104, "ocpmodels.models.scn.smearing.LinearSigmoidSmearing"]], "silusmearing (class in ocpmodels.models.scn.smearing)": [[104, "ocpmodels.models.scn.smearing.SiLUSmearing"]], "sigmoidsmearing (class in ocpmodels.models.scn.smearing)": [[104, "ocpmodels.models.scn.smearing.SigmoidSmearing"]], "forward() (ocpmodels.models.scn.smearing.gaussiansmearing method)": [[104, "ocpmodels.models.scn.smearing.GaussianSmearing.forward"]], "forward() (ocpmodels.models.scn.smearing.linearsigmoidsmearing method)": [[104, "ocpmodels.models.scn.smearing.LinearSigmoidSmearing.forward"]], "forward() (ocpmodels.models.scn.smearing.silusmearing method)": [[104, "ocpmodels.models.scn.smearing.SiLUSmearing.forward"]], "forward() (ocpmodels.models.scn.smearing.sigmoidsmearing method)": [[104, "ocpmodels.models.scn.smearing.SigmoidSmearing.forward"]], "ocpmodels.models.scn.smearing": [[104, "module-ocpmodels.models.scn.smearing"]], "combineyrotations() (ocpmodels.models.scn.spherical_harmonics.sphericalharmonicshelper method)": [[105, "ocpmodels.models.scn.spherical_harmonics.SphericalHarmonicsHelper.CombineYRotations"]], "flipgrid() (ocpmodels.models.scn.spherical_harmonics.sphericalharmonicshelper method)": [[105, "ocpmodels.models.scn.spherical_harmonics.SphericalHarmonicsHelper.FlipGrid"]], "fromgrid() (ocpmodels.models.scn.spherical_harmonics.sphericalharmonicshelper method)": [[105, "ocpmodels.models.scn.spherical_harmonics.SphericalHarmonicsHelper.FromGrid"]], "initwignerdmatrix() (ocpmodels.models.scn.spherical_harmonics.sphericalharmonicshelper method)": [[105, "ocpmodels.models.scn.spherical_harmonics.SphericalHarmonicsHelper.InitWignerDMatrix"]], "inityrotmapping() 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"ocpmodels.models.utils.activations.Act"]], "forward() (ocpmodels.models.utils.activations.act method)": [[106, "ocpmodels.models.utils.activations.Act.forward"]], "ocpmodels.models.utils.activations": [[106, "module-ocpmodels.models.utils.activations"]], "basis (class in ocpmodels.models.utils.basis)": [[107, "ocpmodels.models.utils.basis.Basis"]], "fouriersmearing (class in ocpmodels.models.utils.basis)": [[107, "ocpmodels.models.utils.basis.FourierSmearing"]], "gaussiansmearing (class in ocpmodels.models.utils.basis)": [[107, "ocpmodels.models.utils.basis.GaussianSmearing"]], "sinesmearing (class in ocpmodels.models.utils.basis)": [[107, "ocpmodels.models.utils.basis.SINESmearing"]], "siren (class in ocpmodels.models.utils.basis)": [[107, "ocpmodels.models.utils.basis.SIREN"]], "sine (class in ocpmodels.models.utils.basis)": [[107, "ocpmodels.models.utils.basis.Sine"]], "sphericalsmearing (class in ocpmodels.models.utils.basis)": [[107, 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"tutorials/gotchas.md", "tutorials/intro.md", "videos/intro_series.md", "videos/technical_talks.md"], "titles": ["API Reference", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common.data_parallel</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common.distutils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common.flags</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common.gp_utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common.hpo_utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common.logger</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common.registry</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common.relaxation.ase_utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common.relaxation</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common.relaxation.ml_relaxation</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common.relaxation.optimizers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common.relaxation.optimizers.lbfgs_torch</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common.transforms</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common.tutorial_utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common.typing</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.common.utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.datasets._utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.datasets.ase_datasets</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.datasets.embeddings.atomic_radii</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.datasets.embeddings.continuous_embeddings</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.datasets.embeddings</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.datasets.embeddings.khot_embeddings</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.datasets.embeddings.qmof_khot_embeddings</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.datasets</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.datasets.lmdb_database</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.datasets.lmdb_dataset</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.datasets.oc22_lmdb_dataset</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.datasets.target_metadata_guesser</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.base</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.dimenet_plus_plus</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.activation</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.drop</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.edge_rot_mat</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.equiformer_v2_oc20</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.gaussian_rbf</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.input_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.layer_norm</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.module_list</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.radial_function</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.so2_ops</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.so3</span></code>", "<code class=\"xref py py-mod docutils literal 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notranslate\"><span class=\"pre\">ocpmodels.models.escn</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.escn.so3</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.gemnet</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.initializers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.atom_update_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.base_layers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.basis_utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.efficient</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.embedding_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.interaction_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.radial_basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.spherical_basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.gemnet</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.initializers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.atom_update_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.base_layers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.basis_utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.efficient</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.embedding_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.interaction_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.radial_basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.spherical_basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.gemnet_oc</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.initializers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.interaction_indices</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.atom_update_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.base_layers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.basis_utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.efficient</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.embedding_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.force_scaler</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.interaction_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.radial_basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.spherical_basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.model_registry</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.painn</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.painn.painn</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.painn.utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.schnet</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.scn</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.scn.sampling</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.scn.scn</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.scn.smearing</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.scn.spherical_harmonics</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.utils.activations</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.utils.basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.evaluator</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.exponential_moving_average</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.loss</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.normalizer</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.scaling.compat</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.scaling.fit</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.scaling</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.scaling.scale_factor</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.scaling.util</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.scheduler</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.transforms</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.preprocessing.atoms_to_graphs</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.preprocessing</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.tasks</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.tasks.task</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.trainers.base_trainer</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.trainers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.trainers.ocp_trainer</span></code>", "Frequently Asked Questions", "Installation", "License", "Pretrained OCP model checkpoints", "Quickstart simulation using pre-trained models", "Training and evaluating models on OCP datasets", "Open Catalyst 2020 (OC20)", "Open Catalyst 2022 (OC22)", "Open Direct Air Capture 2023 (ODAC23)", "Notebook execution times", "<code class=\"docutils literal notranslate\"><span class=\"pre\">ocp</span></code> by Open Catalyst Project", "Open Catalyst Project Tutorial Notebook", "OCP Data Preprocessing Tutorial", "OCP Data Visualization", "Legacy [deprecated] Tutorials", "OCP LMDB Dataset Tutorial", "Using OCP to enumerate adsorbates on catalyst surfaces", "Using OCP to enumerate adsorbates on alloy catalyst surfaces", "Screening catalysts with OCP", "Simple 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"Tutorial Use": [[139, "tutorial-use"]], "Data Download [~1min] <a name=\"download\"></a>": [[139, "data-download-1min"]], "Data Visualization <a name=\"visual\"></a>": [[139, "data-visualization"]], "Understanding the data": [[139, "understanding-the-data"], [141, "understanding-the-data"]], "Generating sample data": [[139, "generating-sample-data"], [141, "generating-sample-data"]], "Structural relaxations": [[139, "structural-relaxations"]], "Reading a trajectory": [[139, "reading-a-trajectory"], [141, "reading-a-trajectory"]], "Viewing a trajectory": [[139, "viewing-a-trajectory"], [141, "viewing-a-trajectory"]], "Data contents <a name=\"contents\"></a>": [[139, "data-contents"]], "Atomic numbers": [[139, "atomic-numbers"], [141, "atomic-numbers"]], "Atomic symbols": [[139, "atomic-symbols"], [141, "atomic-symbols"]], "Unit cell": [[139, "unit-cell"], [141, "unit-cell"]], "Periodic boundary conditions (PBC)": [[139, "periodic-boundary-conditions-pbc"], [141, 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[[139, "create-the-trainer"], [139, "id11"]], "Train the model": [[139, "train-the-model"]], "Validate the model": [[139, "validate-the-model"]], "Load the best checkpoint": [[139, "load-the-best-checkpoint"], [139, "id7"], [139, "id12"]], "Run on the test set": [[139, "run-on-the-test-set"]], "Initial Structure to Relaxed Energy (IS2RE) <a name=\"is2re\"></a>": [[139, "initial-structure-to-relaxed-energy-is2re"]], "Steps for training an IS2RE model": [[139, "steps-for-training-an-is2re-model"]], "Train the Model": [[139, "id5"]], "Validate the Model": [[139, "id6"]], "Test the model": [[139, "test-the-model"]], "Initial Structure to Relaxed Structure (IS2RS) <a name=\"is2rs\"></a>": [[139, "initial-structure-to-relaxed-structure-is2rs"]], "Steps for making IS2RS predictions": [[139, "steps-for-making-is2rs-predictions"]], "Download pretrained checkpoint": [[139, "download-pretrained-checkpoint"], [139, "id14"]], "Run relaxations": [[139, "run-relaxations"]], "Visualize ML-driven relaxations": [[139, "visualize-ml-driven-relaxations"]], "Model development <a name=\"model-dev\"></a>": [[139, "model-development"]], "Atom and Edge Embeddings": [[139, "atom-and-edge-embeddings"]], "Message passing": [[139, "message-passing"]], "Training the model": [[139, "training-the-model"]], "Incorporating triplets and training GemNet-T": [[139, "incorporating-triplets-and-training-gemnet-t"]], "(Optional) OCP Calculator <a name=\"calc\"></a>": [[139, "optional-ocp-calculator"]], "Using the OCP Calculator": [[139, "using-the-ocp-calculator"]], "(Optional) Creating your own LMDBs for use in the OCP repository": [[139, "optional-creating-your-own-lmdbs-for-use-in-the-ocp-repository"]], "Initial Structure to Relaxed Energy (IS2RE) LMDBs": [[139, "initial-structure-to-relaxed-energy-is2re-lmdbs"]], "Structure to Energy and Forces (S2EF) LMDBs": [[139, "structure-to-energy-and-forces-s2ef-lmdbs"], [143, "structure-to-energy-and-forces-s2ef-lmdbs"]], "Running on command line [Preferred way to train models] <a name=\"cmd\"></a>": [[139, "running-on-command-line-preferred-way-to-train-models"]], "Limitations <a name=\"limit\"></a>": [[139, "limitations"]], "Next Steps <a name=\"steps\"></a>": [[139, "next-steps"]], "References": [[139, "references"]], "OCP Data Preprocessing Tutorial": [[140, "ocp-data-preprocessing-tutorial"]], "Generate toy dataset: Relaxation of CO on Cu": [[140, "generate-toy-dataset-relaxation-of-co-on-cu"], [143, "generate-toy-dataset-relaxation-of-co-on-cu"]], "Convert Atoms object to Data object": [[140, "convert-atoms-object-to-data-object"]], "Adding additional info to your Data objects": [[140, "adding-additional-info-to-your-data-objects"]], "OCP Data Visualization": [[141, "ocp-data-visualization"]], "Saving a trajectory video": [[141, "saving-a-trajectory-video"]], "Data contents": [[141, "data-contents"]], "Energy": [[141, "energy"]], "Forces": [[141, "forces"]], "Resources": [[141, "resources"]], "Legacy [deprecated] Tutorials": [[142, "legacy-deprecated-tutorials"]], "OCP LMDB Dataset Tutorial": [[143, "ocp-lmdb-dataset-tutorial"]], "Initial Structure to Relaxed Energy/Structure (IS2RE/IS2RS) LMDBs": [[143, "initial-structure-to-relaxed-energy-structure-is2re-is2rs-lmdbs"]], "Initialize AtomsToGraph feature extractor": [[143, "initialize-atomstograph-feature-extractor"]], "Initialize LMDB file": [[143, "initialize-lmdb-file"]], "Write data to LMDB": [[143, "write-data-to-lmdb"]], "Advanced usage": [[143, "advanced-usage"]], "Interacting with the LMDBs": [[143, "interacting-with-the-lmdbs"]], "Using OCP to enumerate adsorbates on catalyst surfaces": [[144, "using-ocp-to-enumerate-adsorbates-on-catalyst-surfaces"]], "Introduction": [[144, "introduction"], [145, "introduction"], [155, "introduction"]], "Enumerate the adsorbate-slab configurations to run relaxations on": [[144, "enumerate-the-adsorbate-slab-configurations-to-run-relaxations-on"], [145, "enumerate-the-adsorbate-slab-configurations-to-run-relaxations-on"]], "Work out a single example": [[144, "work-out-a-single-example"], [145, "work-out-a-single-example"]], "Run an ML relaxation": [[144, "run-an-ml-relaxation"], [145, "run-an-ml-relaxation"]], "Run all the systems": [[144, "run-all-the-systems"], [145, "run-all-the-systems"]], "Parse the trajectories and post-process": [[144, "parse-the-trajectories-and-post-process"], [145, "parse-the-trajectories-and-post-process"]], "Make parity plots for values obtained by ML v. reported in the paper": [[144, "make-parity-plots-for-values-obtained-by-ml-v-reported-in-the-paper"], [145, "make-parity-plots-for-values-obtained-by-ml-v-reported-in-the-paper"]], "Make figure 6b and compare to literature results": [[144, "make-figure-6b-and-compare-to-literature-results"], [145, "make-figure-6b-and-compare-to-literature-results"]], "Using OCP to enumerate adsorbates on alloy catalyst surfaces": [[145, "using-ocp-to-enumerate-adsorbates-on-alloy-catalyst-surfaces"]], "Next steps": [[145, "next-steps"], [147, "next-steps"], [153, "next-steps"]], "Screening catalysts with OCP": [[146, "screening-catalysts-with-ocp"]], "Simple simulations using the OCP ASE calculator": [[147, "simple-simulations-using-the-ocp-ase-calculator"]], "Calculating adsorption energies": [[147, "calculating-adsorption-energies"]], "Exercises": [[147, "exercises"], [147, "id1"]], "Trends in adsorption energies across metals.": [[147, "trends-in-adsorption-energies-across-metals"]], "Site correlations": [[147, "site-correlations"]], "Convergence study": [[147, "convergence-study"]], "Effects of number of layers": [[147, "effects-of-number-of-layers"]], "Effects of relaxation": [[147, "effects-of-relaxation"]], "Unit cell size": [[147, "unit-cell-size"]], "Summary": [[147, "summary"]], "Advanced OCP usage": [[148, "advanced-ocp-usage"]], "Working with embeddings": [[149, "working-with-embeddings"]], "A diagnostic example": [[149, "a-diagnostic-example"]], "Bulk Cu equation of state example": [[149, "bulk-cu-equation-of-state-example"]], "A clustering example": [[149, "a-clustering-example"]], "Clustering individual atoms": [[149, "clustering-individual-atoms"]], "A simple vector search example": [[149, "a-simple-vector-search-example"]], "Fine-tuning with Python": [[150, "fine-tuning-with-python"]], "Split the data into train, test, val sets": [[150, "split-the-data-into-train-test-val-sets"]], "Setup the training code": [[150, "setup-the-training-code"]], "Setup the training task": [[150, "setup-the-training-task"]], "Run the training task": [[150, "run-the-training-task"]], "Advanced example: Fine-tuning": [[151, "advanced-example-fine-tuning"]], "Mass inference": [[152, "mass-inference"]], "The ASE calculator way": [[152, "the-ase-calculator-way"]], "Comparing ASE calculator and main.py": [[152, "comparing-ase-calculator-and-main-py"]], "Fine tuning a model": [[153, "fine-tuning-a-model"]], "Fine tuning the checkpoint": [[153, "fine-tuning-the-checkpoint"]], "Make the train, test, val splits": [[153, "make-the-train-test-val-splits"]], "Setting up the configuration yaml file": [[153, "setting-up-the-configuration-yaml-file"]], "Running the training job": [[153, "running-the-training-job"]], "Common gotchas with OCP": [[154, "common-gotchas-with-ocp"]], "OutOfMemoryError": [[154, "outofmemoryerror"]], "I want the energy of a gas phase atom": [[154, "i-want-the-energy-of-a-gas-phase-atom"]], "I get wildly different energies from the different models": [[154, "i-get-wildly-different-energies-from-the-different-models"]], "Miscellaneous warnings": [[154, "miscellaneous-warnings"]], "Unrecognized arguments": [[154, "unrecognized-arguments"]], "Unable to identify OCP trainer": [[154, "unable-to-identify-ocp-trainer"]], "Request entity too large - can\u2019t save your Notebook": [[154, "request-entity-too-large-can-t-save-your-notebook"]], "You need at least four atoms for molecules with some models": [[154, "you-need-at-least-four-atoms-for-molecules-with-some-models"]], "To tag or not?": [[154, "to-tag-or-not"]], "Stochastic simulation results": [[154, "stochastic-simulation-results"]], "The forces don\u2019t sum to zero": [[154, "the-forces-don-t-sum-to-zero"]], "Intro and background on OCP and DFT": [[155, "intro-and-background-on-ocp-and-dft"]], "Abstract": [[155, "abstract"]], "Walkthrough video": [[155, "walkthrough-video"]], "Datasets / Tasks": [[155, "datasets-tasks"]], "Checkpoints": [[155, "checkpoints"]], "Goals for this tutorial": [[155, "goals-for-this-tutorial"]], "About the compute environment": [[155, "about-the-compute-environment"]], "Open Catalyst Intro Series": [[156, "open-catalyst-intro-series"]], "Technical presentations": [[157, "technical-presentations"]]}, "indexentries": {"balancedbatchsampler (class in ocpmodels.common.data_parallel)": [[1, "ocpmodels.common.data_parallel.BalancedBatchSampler"]], "ocpcollater (class in 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"jn_zeros() (in module ocpmodels.models.gemnet_gp.layers.basis_utils)": [[72, "ocpmodels.models.gemnet_gp.layers.basis_utils.Jn_zeros"]], "associated_legendre_polynomials() (in module ocpmodels.models.gemnet_gp.layers.basis_utils)": [[72, "ocpmodels.models.gemnet_gp.layers.basis_utils.associated_legendre_polynomials"]], "bessel_basis() (in module ocpmodels.models.gemnet_gp.layers.basis_utils)": [[72, "ocpmodels.models.gemnet_gp.layers.basis_utils.bessel_basis"]], "ocpmodels.models.gemnet_gp.layers.basis_utils": [[72, "module-ocpmodels.models.gemnet_gp.layers.basis_utils"]], "real_sph_harm() (in module ocpmodels.models.gemnet_gp.layers.basis_utils)": [[72, "ocpmodels.models.gemnet_gp.layers.basis_utils.real_sph_harm"]], "sph_harm_prefactor() (in module ocpmodels.models.gemnet_gp.layers.basis_utils)": [[72, "ocpmodels.models.gemnet_gp.layers.basis_utils.sph_harm_prefactor"]], "spherical_bessel_formulas() (in module ocpmodels.models.gemnet_gp.layers.basis_utils)": [[72, 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ocpmodels.models.gemnet_gp.layers.spherical_basis)": [[78, "ocpmodels.models.gemnet_gp.layers.spherical_basis.CircularBasisLayer"]], "forward() (ocpmodels.models.gemnet_gp.layers.spherical_basis.circularbasislayer method)": [[78, "ocpmodels.models.gemnet_gp.layers.spherical_basis.CircularBasisLayer.forward"]], "ocpmodels.models.gemnet_gp.layers.spherical_basis": [[78, "module-ocpmodels.models.gemnet_gp.layers.spherical_basis"]], "calculate_interatomic_vectors() (in module ocpmodels.models.gemnet_gp.utils)": [[79, "ocpmodels.models.gemnet_gp.utils.calculate_interatomic_vectors"]], "inner_product_normalized() (in module ocpmodels.models.gemnet_gp.utils)": [[79, "ocpmodels.models.gemnet_gp.utils.inner_product_normalized"]], "mask_neighbors() (in module ocpmodels.models.gemnet_gp.utils)": [[79, "ocpmodels.models.gemnet_gp.utils.mask_neighbors"]], "ocpmodels.models.gemnet_gp.utils": [[79, "module-ocpmodels.models.gemnet_gp.utils"]], "ragged_range() (in module ocpmodels.models.gemnet_gp.utils)": [[79, "ocpmodels.models.gemnet_gp.utils.ragged_range"]], "read_json() (in module ocpmodels.models.gemnet_gp.utils)": [[79, "ocpmodels.models.gemnet_gp.utils.read_json"]], "read_value_json() (in module ocpmodels.models.gemnet_gp.utils)": [[79, "ocpmodels.models.gemnet_gp.utils.read_value_json"]], "repeat_blocks() (in module ocpmodels.models.gemnet_gp.utils)": [[79, "ocpmodels.models.gemnet_gp.utils.repeat_blocks"]], "update_json() (in module ocpmodels.models.gemnet_gp.utils)": [[79, "ocpmodels.models.gemnet_gp.utils.update_json"]], "write_json() (in module ocpmodels.models.gemnet_gp.utils)": [[79, "ocpmodels.models.gemnet_gp.utils.write_json"]], "gemnetoc (class in ocpmodels.models.gemnet_oc.gemnet_oc)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC"]], "calculate_quad_angles() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.calculate_quad_angles"]], "forward() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.forward"]], "generate_graph_dict() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.generate_graph_dict"]], "get_bases() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.get_bases"]], "get_graphs_and_indices() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.get_graphs_and_indices"]], "init_basis_functions() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.init_basis_functions"]], "init_shared_basis_layers() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.init_shared_basis_layers"]], "num_params (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc property)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.num_params"]], "ocpmodels.models.gemnet_oc.gemnet_oc": [[80, "module-ocpmodels.models.gemnet_oc.gemnet_oc"]], "select_symmetric_edges() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.select_symmetric_edges"]], "set_cutoffs() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.set_cutoffs"]], "set_max_neighbors() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.set_max_neighbors"]], "subselect_edges() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.subselect_edges"]], "subselect_graph() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[80, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.subselect_graph"]], "symmetrize_edges() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[80, 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ocpmodels.models.gemnet_oc.interaction_indices)": [[83, "ocpmodels.models.gemnet_oc.interaction_indices.get_mixed_triplets"]], "get_quadruplets() (in module ocpmodels.models.gemnet_oc.interaction_indices)": [[83, "ocpmodels.models.gemnet_oc.interaction_indices.get_quadruplets"]], "get_triplets() (in module ocpmodels.models.gemnet_oc.interaction_indices)": [[83, "ocpmodels.models.gemnet_oc.interaction_indices.get_triplets"]], "ocpmodels.models.gemnet_oc.interaction_indices": [[83, "module-ocpmodels.models.gemnet_oc.interaction_indices"]], "atomupdateblock (class in ocpmodels.models.gemnet_oc.layers.atom_update_block)": [[84, "ocpmodels.models.gemnet_oc.layers.atom_update_block.AtomUpdateBlock"]], "outputblock (class in ocpmodels.models.gemnet_oc.layers.atom_update_block)": [[84, "ocpmodels.models.gemnet_oc.layers.atom_update_block.OutputBlock"]], "forward() (ocpmodels.models.gemnet_oc.layers.atom_update_block.atomupdateblock method)": [[84, 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"associated_legendre_polynomials() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": [[86, "ocpmodels.models.gemnet_oc.layers.basis_utils.associated_legendre_polynomials"]], "bessel_basis() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": [[86, "ocpmodels.models.gemnet_oc.layers.basis_utils.bessel_basis"]], "get_sph_harm_basis() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": [[86, "ocpmodels.models.gemnet_oc.layers.basis_utils.get_sph_harm_basis"]], "ocpmodels.models.gemnet_oc.layers.basis_utils": [[86, "module-ocpmodels.models.gemnet_oc.layers.basis_utils"]], "real_sph_harm() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": [[86, "ocpmodels.models.gemnet_oc.layers.basis_utils.real_sph_harm"]], "sph_harm_prefactor() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": [[86, "ocpmodels.models.gemnet_oc.layers.basis_utils.sph_harm_prefactor"]], "spherical_bessel_formulas() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": 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"module-ocpmodels.models.gemnet_oc.layers.embedding_block"]], "forcescaler (class in ocpmodels.models.gemnet_oc.layers.force_scaler)": [[89, "ocpmodels.models.gemnet_oc.layers.force_scaler.ForceScaler"]], "calc_forces() (ocpmodels.models.gemnet_oc.layers.force_scaler.forcescaler method)": [[89, "ocpmodels.models.gemnet_oc.layers.force_scaler.ForceScaler.calc_forces"]], "calc_forces_and_update() (ocpmodels.models.gemnet_oc.layers.force_scaler.forcescaler method)": [[89, "ocpmodels.models.gemnet_oc.layers.force_scaler.ForceScaler.calc_forces_and_update"]], "ocpmodels.models.gemnet_oc.layers.force_scaler": [[89, "module-ocpmodels.models.gemnet_oc.layers.force_scaler"]], "scale() (ocpmodels.models.gemnet_oc.layers.force_scaler.forcescaler method)": [[89, "ocpmodels.models.gemnet_oc.layers.force_scaler.ForceScaler.scale"]], "unscale() (ocpmodels.models.gemnet_oc.layers.force_scaler.forcescaler method)": [[89, "ocpmodels.models.gemnet_oc.layers.force_scaler.ForceScaler.unscale"]], "update() 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"ocpmodels.models.gemnet_oc.layers.radial_basis.ExponentialEnvelope"]], "gaussianbasis (class in ocpmodels.models.gemnet_oc.layers.radial_basis)": [[92, "ocpmodels.models.gemnet_oc.layers.radial_basis.GaussianBasis"]], "polynomialenvelope (class in ocpmodels.models.gemnet_oc.layers.radial_basis)": [[92, "ocpmodels.models.gemnet_oc.layers.radial_basis.PolynomialEnvelope"]], "radialbasis (class in ocpmodels.models.gemnet_oc.layers.radial_basis)": [[92, "ocpmodels.models.gemnet_oc.layers.radial_basis.RadialBasis"]], "sphericalbesselbasis (class in ocpmodels.models.gemnet_oc.layers.radial_basis)": [[92, "ocpmodels.models.gemnet_oc.layers.radial_basis.SphericalBesselBasis"]], "forward() (ocpmodels.models.gemnet_oc.layers.radial_basis.bernsteinbasis method)": [[92, "ocpmodels.models.gemnet_oc.layers.radial_basis.BernsteinBasis.forward"]], "forward() (ocpmodels.models.gemnet_oc.layers.radial_basis.exponentialenvelope method)": [[92, "ocpmodels.models.gemnet_oc.layers.radial_basis.ExponentialEnvelope.forward"]], "forward() (ocpmodels.models.gemnet_oc.layers.radial_basis.gaussianbasis method)": [[92, "ocpmodels.models.gemnet_oc.layers.radial_basis.GaussianBasis.forward"]], "forward() (ocpmodels.models.gemnet_oc.layers.radial_basis.polynomialenvelope method)": [[92, "ocpmodels.models.gemnet_oc.layers.radial_basis.PolynomialEnvelope.forward"]], "forward() (ocpmodels.models.gemnet_oc.layers.radial_basis.radialbasis method)": [[92, "ocpmodels.models.gemnet_oc.layers.radial_basis.RadialBasis.forward"]], "forward() (ocpmodels.models.gemnet_oc.layers.radial_basis.sphericalbesselbasis method)": [[92, "ocpmodels.models.gemnet_oc.layers.radial_basis.SphericalBesselBasis.forward"]], "ocpmodels.models.gemnet_oc.layers.radial_basis": [[92, "module-ocpmodels.models.gemnet_oc.layers.radial_basis"]], "circularbasislayer (class in ocpmodels.models.gemnet_oc.layers.spherical_basis)": [[93, "ocpmodels.models.gemnet_oc.layers.spherical_basis.CircularBasisLayer"]], "sphericalbasislayer (class in ocpmodels.models.gemnet_oc.layers.spherical_basis)": [[93, "ocpmodels.models.gemnet_oc.layers.spherical_basis.SphericalBasisLayer"]], "forward() (ocpmodels.models.gemnet_oc.layers.spherical_basis.circularbasislayer method)": [[93, "ocpmodels.models.gemnet_oc.layers.spherical_basis.CircularBasisLayer.forward"]], "forward() (ocpmodels.models.gemnet_oc.layers.spherical_basis.sphericalbasislayer method)": [[93, "ocpmodels.models.gemnet_oc.layers.spherical_basis.SphericalBasisLayer.forward"]], "ocpmodels.models.gemnet_oc.layers.spherical_basis": [[93, "module-ocpmodels.models.gemnet_oc.layers.spherical_basis"]], "calculate_interatomic_vectors() (in module ocpmodels.models.gemnet_oc.utils)": [[94, "ocpmodels.models.gemnet_oc.utils.calculate_interatomic_vectors"]], "get_angle() (in module ocpmodels.models.gemnet_oc.utils)": [[94, "ocpmodels.models.gemnet_oc.utils.get_angle"]], "get_edge_id() (in module ocpmodels.models.gemnet_oc.utils)": [[94, "ocpmodels.models.gemnet_oc.utils.get_edge_id"]], "get_inner_idx() (in module ocpmodels.models.gemnet_oc.utils)": [[94, "ocpmodels.models.gemnet_oc.utils.get_inner_idx"]], "get_neighbor_order() (in module ocpmodels.models.gemnet_oc.utils)": [[94, "ocpmodels.models.gemnet_oc.utils.get_neighbor_order"]], "get_projected_angle() (in module ocpmodels.models.gemnet_oc.utils)": [[94, "ocpmodels.models.gemnet_oc.utils.get_projected_angle"]], "inner_product_clamped() (in module ocpmodels.models.gemnet_oc.utils)": [[94, "ocpmodels.models.gemnet_oc.utils.inner_product_clamped"]], "mask_neighbors() (in module ocpmodels.models.gemnet_oc.utils)": [[94, "ocpmodels.models.gemnet_oc.utils.mask_neighbors"]], "masked_select_sparsetensor_flat() (in module ocpmodels.models.gemnet_oc.utils)": [[94, "ocpmodels.models.gemnet_oc.utils.masked_select_sparsetensor_flat"]], "ocpmodels.models.gemnet_oc.utils": [[94, 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module ocpmodels.models.model_registry)": [[96, "ocpmodels.models.model_registry.model_name_to_local_file"]], "ocpmodels.models.model_registry": [[96, "module-ocpmodels.models.model_registry"]], "ocpmodels.models.painn": [[97, "module-ocpmodels.models.painn"]], "gatedequivariantblock (class in ocpmodels.models.painn.painn)": [[98, "ocpmodels.models.painn.painn.GatedEquivariantBlock"]], "painn (class in ocpmodels.models.painn.painn)": [[98, "ocpmodels.models.painn.painn.PaiNN"]], "painnmessage (class in ocpmodels.models.painn.painn)": [[98, "ocpmodels.models.painn.painn.PaiNNMessage"]], "painnoutput (class in ocpmodels.models.painn.painn)": [[98, "ocpmodels.models.painn.painn.PaiNNOutput"]], "painnupdate (class in ocpmodels.models.painn.painn)": [[98, "ocpmodels.models.painn.painn.PaiNNUpdate"]], "__repr__() (ocpmodels.models.painn.painn.painn method)": [[98, "ocpmodels.models.painn.painn.PaiNN.__repr__"]], "aggregate() (ocpmodels.models.painn.painn.painnmessage method)": [[98, "ocpmodels.models.painn.painn.PaiNNMessage.aggregate"]], "forward() (ocpmodels.models.painn.painn.gatedequivariantblock method)": [[98, "ocpmodels.models.painn.painn.GatedEquivariantBlock.forward"]], "forward() (ocpmodels.models.painn.painn.painn method)": [[98, "ocpmodels.models.painn.painn.PaiNN.forward"]], "forward() (ocpmodels.models.painn.painn.painnmessage method)": [[98, "ocpmodels.models.painn.painn.PaiNNMessage.forward"]], "forward() (ocpmodels.models.painn.painn.painnoutput method)": [[98, "ocpmodels.models.painn.painn.PaiNNOutput.forward"]], "forward() (ocpmodels.models.painn.painn.painnupdate method)": [[98, "ocpmodels.models.painn.painn.PaiNNUpdate.forward"]], "generate_graph_values() (ocpmodels.models.painn.painn.painn method)": [[98, "ocpmodels.models.painn.painn.PaiNN.generate_graph_values"]], "message() (ocpmodels.models.painn.painn.painnmessage method)": [[98, "ocpmodels.models.painn.painn.PaiNNMessage.message"]], "num_params (ocpmodels.models.painn.painn.painn 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"ocpmodels.models.scn.scn": [[103, "module-ocpmodels.models.scn.scn"]], "gaussiansmearing (class in ocpmodels.models.scn.smearing)": [[104, "ocpmodels.models.scn.smearing.GaussianSmearing"]], "linearsigmoidsmearing (class in ocpmodels.models.scn.smearing)": [[104, "ocpmodels.models.scn.smearing.LinearSigmoidSmearing"]], "silusmearing (class in ocpmodels.models.scn.smearing)": [[104, "ocpmodels.models.scn.smearing.SiLUSmearing"]], "sigmoidsmearing (class in ocpmodels.models.scn.smearing)": [[104, "ocpmodels.models.scn.smearing.SigmoidSmearing"]], "forward() (ocpmodels.models.scn.smearing.gaussiansmearing method)": [[104, "ocpmodels.models.scn.smearing.GaussianSmearing.forward"]], "forward() (ocpmodels.models.scn.smearing.linearsigmoidsmearing method)": [[104, "ocpmodels.models.scn.smearing.LinearSigmoidSmearing.forward"]], "forward() (ocpmodels.models.scn.smearing.silusmearing method)": [[104, "ocpmodels.models.scn.smearing.SiLUSmearing.forward"]], "forward() 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