diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml
new file mode 100644
index 00000000..9ecbbd18
--- /dev/null
+++ b/.github/workflows/docs.yml
@@ -0,0 +1,84 @@
+# SPDX-FileCopyrightText: Copyright (c) 2026 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
+# SPDX-License-Identifier: Apache-2.0
+
+name: "Docs"
+
+on:
+  workflow_dispatch:
+
+defaults:
+  run:
+    shell: bash -x -e -u -o pipefail {0}
+
+concurrency:
+  group: ${{ github.workflow }}-${{ github.ref }}
+  cancel-in-progress: true
+
+env:
+  UV_CACHE_DIR: /tmp/uv-cache
+
+jobs:
+  build:
+    name: Build versioned docs
+    runs-on: linux-amd64-gpu-h100-latest-1
+    timeout-minutes: 60
+    container:
+      image: nvcr.io/nvidia/cuda:13.1.0-runtime-ubuntu24.04
+      options: --gpus all
+    permissions:
+      contents: read
+    steps:
+      - name: Checkout repository
+        uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+
+      - name: Install apt requirements
+        env:
+          DEBIAN_FRONTEND: "noninteractive"
+          TZ: "Etc/UTC"
+        run: |
+          apt-get update && \
+          apt-get install -y curl \
+            git \
+            graphviz \
+            build-essential
+
+      - name: Setup UV
+        env:
+          UV_VERSION: "0.9.25"
+          UV_CHECKSUM: "1e1aea6cead1a07a7cee24f6eaec415b"
+        run: |
+          UV_INSTALLER=$(mktemp)
+          curl -LsSf "https://astral.sh/uv/${UV_VERSION}/install.sh" -o "$UV_INSTALLER"
+          echo "${UV_CHECKSUM}  ${UV_INSTALLER}" | md5sum -c -
+          sh "$UV_INSTALLER"
+          rm "$UV_INSTALLER"
+          echo "$HOME/.local/bin" >> "$GITHUB_PATH"
+
+      - name: Install dependencies
+        run: |
+          export PATH="$HOME/.local/bin:$PATH"
+          uv sync --all-extras --group docs
+
+      - name: Build versioned documentation
+        run: |
+          export PATH="$HOME/.local/bin:$PATH"
+          make docs-versioned
+
+      - name: Verify site artifact
+        run: |
+          test -f docs/_build/site/index.html
+          test -f docs/_build/site/main/index.html
+          test -f docs/_build/site/versions.json
+          test -f docs/_build/site/_static/switcher.json
+          test -f docs/_build/site/.nojekyll
+          grep -q "version-switcher__container" docs/_build/site/main/index.html
+          grep -q "theme_switcher_version_match = 'main'" docs/_build/site/main/index.html
+
+      - name: Upload docs site artifact
+        uses: actions/upload-artifact@v4
+        with:
+          name: nvalchemi-docs-site
+          path: docs/_build/site
+          if-no-files-found: error
diff --git a/.gitignore b/.gitignore
index a8c45d94..1747f4b7 100644
--- a/.gitignore
+++ b/.gitignore
@@ -41,6 +41,7 @@ htmlcov/
 .coverage
 .coverage.*
 .cache
+.uv-cache/
 nosetests.xml
 coverage.xml
 *.cover
diff --git a/Makefile b/Makefile
index b2ed25eb..16a92a15 100644
--- a/Makefile
+++ b/Makefile
@@ -19,6 +19,9 @@
 
 .DEFAULT_GOAL := help
 
+UV_CACHE_DIR ?= $(CURDIR)/.uv-cache
+XDG_CACHE_HOME ?= $(CURDIR)/.cache
+MPLCONFIGDIR ?= $(XDG_CACHE_HOME)/matplotlib
 # Keep `uv run` aligned with the selected CUDA stack. Bare `uv run` performs a
 # sync without extras, which can replace a CUDA 12 environment with the default.
 CUDA_EXTRA ?= cu13
@@ -26,6 +29,9 @@ OPTIONAL_EXTRAS ?=
 UV_EXTRA_FLAGS = --extra $(CUDA_EXTRA) $(foreach extra,$(OPTIONAL_EXTRAS),--extra $(extra))
 UV_SYNC ?= uv sync $(UV_EXTRA_FLAGS)
 UV_RUN ?= uv run $(UV_EXTRA_FLAGS)
+export UV_CACHE_DIR
+export XDG_CACHE_HOME
+export MPLCONFIGDIR
 
 # ==============================================================================
 # INSTALLATION
@@ -179,10 +185,30 @@ docs-install-examples:  ## Install example dependencies
 docs: docs-install-examples  ## Build documentation
 	cd docs && make html
 
+DOCS_SITE_URL ?= https://nvidia.github.io/nvalchemi-toolkit
+DOCS_PREVIEW_HOST ?= 127.0.0.1
+DOCS_PREVIEW_PORT ?= 8000
+DOCS_PREVIEW_URL ?= http://$(DOCS_PREVIEW_HOST):$(DOCS_PREVIEW_PORT)
+DOCS_UV_RUN ?= uv run --group docs
+
+.PHONY: docs-versioned
+docs-versioned: docs-install-examples  ## Build versioned documentation site
+	$(DOCS_UV_RUN) python docs/build_versioned.py --site-url "$(DOCS_SITE_URL)"
+
+.PHONY: docs-versioned-preview
+docs-versioned-preview: docs-install-examples  ## Build versioned documentation site for local preview
+	PLOT_GALLERY=False FILENAME_PATTERN='^$$' $(DOCS_UV_RUN) python docs/build_versioned.py --site-url "$(DOCS_PREVIEW_URL)"
+
+.PHONY: docs-versioned-serve
+docs-versioned-serve:  ## Serve the local versioned documentation preview
+	@echo "Serving docs at $(DOCS_PREVIEW_URL)/main/"
+	$(DOCS_UV_RUN) python -m http.server "$(DOCS_PREVIEW_PORT)" --bind "$(DOCS_PREVIEW_HOST)" --directory docs/_build/site
+
 .PHONY: docs-clean
 docs-clean:  ## Clean documentation build
 	cd docs && make clean
 	rm -rf docs/examples/
+	rm -rf docs/_build/site
 
 
 .PHONY: docs-rebuild
diff --git a/docs/build_versioned.py b/docs/build_versioned.py
new file mode 100644
index 00000000..61683ed2
--- /dev/null
+++ b/docs/build_versioned.py
@@ -0,0 +1,194 @@
+# SPDX-FileCopyrightText: Copyright (c) 2026 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
+# SPDX-License-Identifier: Apache-2.0
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+"""Build the versioned Sphinx documentation site."""
+
+from __future__ import annotations
+
+import argparse
+import json
+import os
+import shutil
+import subprocess
+from pathlib import Path
+
+REPO_ROOT = Path(__file__).resolve().parents[1]
+DOCS_ROOT = REPO_ROOT / "docs"
+DEFAULT_OUTPUT_DIR = DOCS_ROOT / "_build" / "site"
+DEFAULT_SITE_URL = "https://nvidia.github.io/nvalchemi-toolkit"
+
+
+def _run(command: list[str], env: dict[str, str] | None = None) -> None:
+    """Run a command from the repository root."""
+    subprocess.run(command, cwd=REPO_ROOT, check=True, env=env)  # noqa: S603
+
+
+def _versioned_tags(output_dir: Path) -> list[str]:
+    """Return release tags that were emitted by sphinx-multiversion."""
+    result = subprocess.run(  # noqa: S603
+        ["git", "tag", "--sort=-v:refname", "--list", "v[0-9]*"],  # noqa: S607
+        cwd=REPO_ROOT,
+        check=True,
+        capture_output=True,
+        text=True,
+    )
+    available_versions = {
+        path.name
+        for path in output_dir.iterdir()
+        if path.is_dir() and (path / "index.html").exists()
+    }
+    return [
+        tag
+        for tag in result.stdout.splitlines()
+        if tag.strip() and tag.strip() in available_versions
+    ]
+
+
+def _site_versions(output_dir: Path, site_url: str) -> list[dict[str, str]]:
+    """Return PyData-compatible version switcher entries."""
+    normalized_site_url = site_url.rstrip("/")
+    versions = []
+    if (output_dir / "main" / "index.html").exists():
+        versions.append(
+            {
+                "name": "main (development)",
+                "version": "main",
+                "url": f"{normalized_site_url}/main/",
+            }
+        )
+
+    versions.extend(
+        [
+            {
+                "name": tag,
+                "version": tag,
+                "url": f"{normalized_site_url}/{tag}/",
+            }
+            for tag in _versioned_tags(output_dir)
+        ]
+    )
+    return versions
+
+
+def _write_version_manifests(output_dir: Path, site_url: str) -> None:
+    """Write root and theme-static version switcher manifests."""
+    versions = _site_versions(output_dir, site_url)
+    manifest = json.dumps(versions, indent=2) + "\n"
+
+    (output_dir / "versions.json").write_text(
+        manifest,
+        encoding="utf-8",
+    )
+    static_dir = output_dir / "_static"
+    static_dir.mkdir(exist_ok=True)
+    (static_dir / "switcher.json").write_text(manifest, encoding="utf-8")
+
+
+def _write_root_redirect(output_dir: Path) -> None:
+    """Write a root page that redirects to the main documentation."""
+    (output_dir / "index.html").write_text(
+        """<!doctype html>
+<html lang="en">
+  <head>
+    <meta charset="utf-8">
+    <meta http-equiv="refresh" content="0; url=main/">
+    <link rel="canonical" href="main/">
+    <title>ALCHEMI Toolkit documentation</title>
+  </head>
+  <body>
+    <p><a href="main/">Continue to the ALCHEMI Toolkit documentation.</a></p>
+    <script>window.location.replace("main/" + window.location.search + window.location.hash);</script>
+  </body>
+</html>
+""",
+        encoding="utf-8",
+    )
+
+
+def _write_legacy_404_redirect(output_dir: Path) -> None:
+    """Write a GitHub Pages fallback for pre-versioned deep links."""
+    (output_dir / "404.html").write_text(
+        """<!doctype html>
+<html lang="en">
+  <head>
+    <meta charset="utf-8">
+    <title>ALCHEMI Toolkit documentation</title>
+  </head>
+  <body>
+    <p>Redirecting to the current ALCHEMI Toolkit documentation.</p>
+    <script>
+      (function () {
+        var root = "/nvalchemi-toolkit/";
+        var path = window.location.pathname;
+        if (path.indexOf(root) !== 0) {
+          return;
+        }
+        var relative = path.slice(root.length);
+        if (!relative || relative.indexOf("main/") === 0 || /^v\\d/.test(relative)) {
+          return;
+        }
+        window.location.replace(root + "main/" + relative + window.location.search + window.location.hash);
+      }());
+    </script>
+  </body>
+</html>
+""",
+        encoding="utf-8",
+    )
+
+
+def build_versioned_docs(output_dir: Path, site_url: str) -> None:
+    """Build the versioned documentation site into an output directory."""
+    if output_dir.exists():
+        shutil.rmtree(output_dir)
+    output_dir.parent.mkdir(parents=True, exist_ok=True)
+
+    normalized_site_url = site_url.rstrip("/")
+    build_env = os.environ.copy()
+    build_env["DOCS_SITE_URL"] = normalized_site_url
+    build_env["DOCS_SWITCHER_JSON_URL"] = f"{normalized_site_url}/_static/switcher.json"
+
+    _run(["sphinx-multiversion", str(DOCS_ROOT), str(output_dir)], env=build_env)
+    (output_dir / ".nojekyll").touch()
+    _write_version_manifests(output_dir, site_url)
+    _write_root_redirect(output_dir)
+    _write_legacy_404_redirect(output_dir)
+
+
+def parse_args() -> argparse.Namespace:
+    """Parse command-line arguments."""
+    parser = argparse.ArgumentParser(description=__doc__)
+    parser.add_argument(
+        "--output-dir",
+        type=Path,
+        default=DEFAULT_OUTPUT_DIR,
+        help="Directory where the complete versioned site will be written.",
+    )
+    parser.add_argument(
+        "--site-url",
+        default=DEFAULT_SITE_URL,
+        help="Public site URL used in versions.json.",
+    )
+    return parser.parse_args()
+
+
+def main() -> None:
+    """Build the versioned documentation site."""
+    args = parse_args()
+    build_versioned_docs(args.output_dir, args.site_url)
+
+
+if __name__ == "__main__":
+    main()
diff --git a/docs/conf.py b/docs/conf.py
index 22fe5c5b..c174aac9 100644
--- a/docs/conf.py
+++ b/docs/conf.py
@@ -33,6 +33,12 @@
 # Enable plotting in example scripts so sphinx-gallery captures figure thumbnails.
 os.environ.setdefault("NVALCHEMI_PLOT", "1")
 doc_version = os.getenv("DOC_VERSION", "main")
+current_doc_version = os.getenv("SPHINX_MULTIVERSION_NAME", doc_version)
+docs_site_url = os.getenv("DOCS_SITE_URL", "https://nvidia.github.io/nvalchemi-toolkit")
+docs_switcher_json_url = os.getenv(
+    "DOCS_SWITCHER_JSON_URL",
+    f"{docs_site_url.rstrip('/')}/_static/switcher.json",
+)
 plot_gallery = os.getenv("PLOT_GALLERY", "True").lower() in ("true", "1", "yes")
 run_stale_examples = os.getenv("RUN_STALE_EXAMPLES", "False").lower() in (
     "true",
@@ -43,7 +49,7 @@
     "FILENAME_PATTERN", r"/[0-9]+.*\.py"
 )  # Match numbered .py files
 logging.info(
-    f"Doc config - version: {doc_version}, plot_gallery: {plot_gallery}, run_stale: {run_stale_examples}"
+    f"Doc config - version: {current_doc_version}, plot_gallery: {plot_gallery}, run_stale: {run_stale_examples}"
 )
 
 root = pathlib.Path(__file__).parent
@@ -69,6 +75,7 @@
     "sphinx.ext.viewcode",
     "sphinx.ext.autosummary",
     "sphinx.ext.intersphinx",
+    "sphinx_multiversion",
     "sphinx_favicon",
     "myst_parser",
     "sphinx_design",
@@ -111,6 +118,17 @@
     "navbar_start": [
         "navbar-logo",
     ],
+    "navbar_end": [
+        "version-switcher",
+        "theme-switcher",
+        "navbar-icon-links",
+    ],
+    "switcher": {
+        "json_url": docs_switcher_json_url,
+        "version_match": current_doc_version,
+    },
+    # The switcher manifest is generated after sphinx-multiversion finishes.
+    "check_switcher": False,
     "external_links": [
         {
             "name": "Changelog",
@@ -130,11 +148,6 @@
         }
     ],
     "show_toc_level": 2,
-    # Uncomment below when you have multiple doc versions deployed
-    # "switcher": {
-    #     "json_url": "https://your-gitlab-pages-url/versions.json",
-    #     "version_match": version,
-    # },
 }
 favicons = ["favicon.ico"]
 
@@ -175,3 +188,12 @@
 
 # mapping for other packages
 intersphinx_mapping = {"torch": ("https://pytorch.org/docs/stable/", None)}
+
+# -- Versioned documentation -------------------------------------------------
+# Build the development docs from main and immutable release docs from v* tags.
+smv_branch_whitelist = r"^main$"
+smv_remote_whitelist = r"^origin$"
+smv_tag_whitelist = r"^v\d+\.\d+\.\d+.*$"
+smv_released_pattern = r"^refs/tags/v.*$"
+smv_outputdir_format = "{ref.name}"
+smv_prefer_remote_refs = True
diff --git a/pyproject.toml b/pyproject.toml
index 415f20c9..3165eb6c 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -153,15 +153,16 @@ distribution = [
 ]
 docs = [
     "sphinx-design",
-    "sphinx>=6.0.0",
+    "sphinx>=6.0.0,<8.0.0",
     "jupytext>=1.15.0",
     "sphinx-autodoc-typehints>=1.24.0",
     "sphinx-gallery>=0.12.0",
+    "sphinx-multiversion>=0.2.4",
     "sphinx-togglebutton>=0.3.0",
     "myst-parser>=0.18.0",
     "sphinx-favicon>=1.0.1",
     "pydata-sphinx-theme==0.15.2",
-    "python-dotenv==1.1.1"
+    "python-dotenv==1.1.1",
 ]
 
 [tool.setuptools.packages.find]
diff --git a/uv.lock b/uv.lock
index b76651bf..875636f9 100644
--- a/uv.lock
+++ b/uv.lock
@@ -270,11 +270,11 @@ wheels = [
 
 [[package]]
 name = "alabaster"
-version = "1.0.0"
+version = "0.7.16"
 source = { registry = "https://pypi.org/simple" }
-sdist = { url = "https://files.pythonhosted.org/packages/a6/f8/d9c74d0daf3f742840fd818d69cfae176fa332022fd44e3469487d5a9420/alabaster-1.0.0.tar.gz", hash = "sha256:c00dca57bca26fa62a6d7d0a9fcce65f3e026e9bfe33e9c538fd3fbb2144fd9e", size = 24210, upload-time = "2024-07-26T18:15:03.762Z" }
+sdist = { url = "https://files.pythonhosted.org/packages/c9/3e/13dd8e5ed9094e734ac430b5d0eb4f2bb001708a8b7856cbf8e084e001ba/alabaster-0.7.16.tar.gz", hash = "sha256:75a8b99c28a5dad50dd7f8ccdd447a121ddb3892da9e53d1ca5cca3106d58d65", size = 23776, upload-time = "2024-01-10T00:56:10.189Z" }
 wheels = [
-    { url = "https://files.pythonhosted.org/packages/7e/b3/6b4067be973ae96ba0d615946e314c5ae35f9f993eca561b356540bb0c2b/alabaster-1.0.0-py3-none-any.whl", hash = "sha256:fc6786402dc3fcb2de3cabd5fe455a2db534b371124f1f21de8731783dec828b", size = 13929, upload-time = "2024-07-26T18:15:02.05Z" },
+    { url = "https://files.pythonhosted.org/packages/32/34/d4e1c02d3bee589efb5dfa17f88ea08bdb3e3eac12bc475462aec52ed223/alabaster-0.7.16-py3-none-any.whl", hash = "sha256:b46733c07dce03ae4e150330b975c75737fa60f0a7c591b6c8bf4928a28e2c92", size = 13511, upload-time = "2024-01-10T00:56:08.388Z" },
 ]
 
 [[package]]
@@ -1598,11 +1598,11 @@ wheels = [
 
 [[package]]
 name = "docutils"
-version = "0.22.4"
+version = "0.21.2"
 source = { registry = "https://pypi.org/simple" }
-sdist = { url = "https://files.pythonhosted.org/packages/ae/b6/03bb70946330e88ffec97aefd3ea75ba575cb2e762061e0e62a213befee8/docutils-0.22.4.tar.gz", hash = "sha256:4db53b1fde9abecbb74d91230d32ab626d94f6badfc575d6db9194a49df29968", size = 2291750, upload-time = "2025-12-18T19:00:26.443Z" }
+sdist = { url = "https://files.pythonhosted.org/packages/ae/ed/aefcc8cd0ba62a0560c3c18c33925362d46c6075480bfa4df87b28e169a9/docutils-0.21.2.tar.gz", hash = "sha256:3a6b18732edf182daa3cd12775bbb338cf5691468f91eeeb109deff6ebfa986f", size = 2204444, upload-time = "2024-04-23T18:57:18.24Z" }
 wheels = [
-    { url = "https://files.pythonhosted.org/packages/02/10/5da547df7a391dcde17f59520a231527b8571e6f46fc8efb02ccb370ab12/docutils-0.22.4-py3-none-any.whl", hash = "sha256:d0013f540772d1420576855455d050a2180186c91c15779301ac2ccb3eeb68de", size = 633196, upload-time = "2025-12-18T19:00:18.077Z" },
+    { url = "https://files.pythonhosted.org/packages/8f/d7/9322c609343d929e75e7e5e6255e614fcc67572cfd083959cdef3b7aad79/docutils-0.21.2-py3-none-any.whl", hash = "sha256:dafca5b9e384f0e419294eb4d2ff9fa826435bf15f15b7bd45723e8ad76811b2", size = 587408, upload-time = "2024-04-23T18:57:14.835Z" },
 ]
 
 [[package]]
@@ -2674,14 +2674,14 @@ wheels = [
 
 [[package]]
 name = "markdown-it-py"
-version = "4.0.0"
+version = "3.0.0"
 source = { registry = "https://pypi.org/simple" }
 dependencies = [
     { name = "mdurl" },
 ]
-sdist = { url = "https://files.pythonhosted.org/packages/5b/f5/4ec618ed16cc4f8fb3b701563655a69816155e79e24a17b651541804721d/markdown_it_py-4.0.0.tar.gz", hash = "sha256:cb0a2b4aa34f932c007117b194e945bd74e0ec24133ceb5bac59009cda1cb9f3", size = 73070, upload-time = "2025-08-11T12:57:52.854Z" }
+sdist = { url = "https://files.pythonhosted.org/packages/38/71/3b932df36c1a044d397a1f92d1cf91ee0a503d91e470cbd670aa66b07ed0/markdown-it-py-3.0.0.tar.gz", hash = "sha256:e3f60a94fa066dc52ec76661e37c851cb232d92f9886b15cb560aaada2df8feb", size = 74596, upload-time = "2023-06-03T06:41:14.443Z" }
 wheels = [
-    { url = "https://files.pythonhosted.org/packages/94/54/e7d793b573f298e1c9013b8c4dade17d481164aa517d1d7148619c2cedbf/markdown_it_py-4.0.0-py3-none-any.whl", hash = "sha256:87327c59b172c5011896038353a81343b6754500a08cd7a4973bb48c6d578147", size = 87321, upload-time = "2025-08-11T12:57:51.923Z" },
+    { url = "https://files.pythonhosted.org/packages/42/d7/1ec15b46af6af88f19b8e5ffea08fa375d433c998b8a7639e76935c14f1f/markdown_it_py-3.0.0-py3-none-any.whl", hash = "sha256:355216845c60bd96232cd8d8c40e8f9765cc86f46880e43a8fd22dc1a1a8cab1", size = 87528, upload-time = "2023-06-03T06:41:11.019Z" },
 ]
 
 [[package]]
@@ -2997,7 +2997,7 @@ wheels = [
 
 [[package]]
 name = "myst-parser"
-version = "5.0.0"
+version = "4.0.1"
 source = { registry = "https://pypi.org/simple" }
 dependencies = [
     { name = "docutils" },
@@ -3005,12 +3005,11 @@ dependencies = [
     { name = "markdown-it-py" },
     { name = "mdit-py-plugins" },
     { name = "pyyaml" },
-    { name = "sphinx", version = "9.0.4", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.12' or (extra == 'extra-17-nvalchemi-toolkit-cu12' and extra == 'extra-17-nvalchemi-toolkit-cu13')" },
-    { name = "sphinx", version = "9.1.0", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.12' or (extra == 'extra-17-nvalchemi-toolkit-cu12' and extra == 'extra-17-nvalchemi-toolkit-cu13')" },
+    { name = "sphinx" },
 ]
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 version = "0.4.4"
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