diff --git a/.readthedocs.yml b/.readthedocs.yml
new file mode 100644
index 0000000..9630552
--- /dev/null
+++ b/.readthedocs.yml
@@ -0,0 +1,13 @@
+version: 2
+build:
+  os: ubuntu-24.04
+  tools:
+    python: "3.12"
+  jobs:
+    install:
+      - asdf plugin add uv
+      - asdf install uv latest
+      - asdf global uv latest
+      - VIRTUAL_ENV=$READTHEDOCS_VIRTUALENV_PATH uv pip install deepmd-kit[torch]>=3.0.0b2 --extra-index-url https://download.pytorch.org/whl/cpu
+      - VIRTUAL_ENV=$READTHEDOCS_VIRTUALENV_PATH CMAKE_PREFIX_PATH=$(python -c "import torch;print(torch.utils.cmake_prefix_path)") uv pip install -e .[docs]
+      - $READTHEDOCS_VIRTUALENV_PATH/bin/python -m sphinx -T -b html -d docs/_build/doctrees -D language=en docs $READTHEDOCS_OUTPUT/html
diff --git a/build_backend/dp_backend.py b/build_backend/dp_backend.py
index 1542180..fa21935 100644
--- a/build_backend/dp_backend.py
+++ b/build_backend/dp_backend.py
@@ -31,7 +31,10 @@ def __dir__() -> list[str]:
 
 
 def cibuildwheel_dependencies() -> list[str]:
-    if os.environ.get("CIBUILDWHEEL", "0") == "1":
+    if (
+        os.environ.get("CIBUILDWHEEL", "0") == "1"
+        or os.environ.get("READTHEDOCS", "0") == "True"
+    ):
         return [
             "deepmd-kit[torch]>=3.0.0b2",
         ]
diff --git a/docs/Makefile b/docs/Makefile
new file mode 100644
index 0000000..d4bb2cb
--- /dev/null
+++ b/docs/Makefile
@@ -0,0 +1,20 @@
+# Minimal makefile for Sphinx documentation
+#
+
+# You can set these variables from the command line, and also
+# from the environment for the first two.
+SPHINXOPTS    ?=
+SPHINXBUILD   ?= sphinx-build
+SOURCEDIR     = .
+BUILDDIR      = _build
+
+# Put it first so that "make" without argument is like "make help".
+help:
+	@$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
+
+.PHONY: help Makefile
+
+# Catch-all target: route all unknown targets to Sphinx using the new
+# "make mode" option.  $(O) is meant as a shortcut for $(SPHINXOPTS).
+%: Makefile
+	@$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
diff --git a/docs/conf.py b/docs/conf.py
new file mode 100644
index 0000000..8678512
--- /dev/null
+++ b/docs/conf.py
@@ -0,0 +1,126 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+"""Configuration file for the Sphinx documentation builder."""
+#
+# This file only contains a selection of the most common options. For a full
+# list see the documentation:
+# https://www.sphinx-doc.org/en/master/usage/configuration.html
+
+# -- Path setup --------------------------------------------------------------
+
+# If extensions (or modules to document with autodoc) are in another directory,
+# add these directories to sys.path here. If the directory is relative to the
+# documentation root, use os.path.abspath to make it absolute, like shown here.
+#
+
+# import sys
+# sys.path.insert(0, os.path.abspath('..'))
+from datetime import datetime, timezone
+
+# -- Project information -----------------------------------------------------
+
+project = "DeePMD-GNN"
+copyright = f"2024-{datetime.now(tz=timezone.utc).year}, DeepModeling"  # noqa: A001
+author = "Jinzhe Zeng"
+
+
+# -- General configuration ---------------------------------------------------
+
+# Add any Sphinx extension module names here, as strings. They can be
+# extensions coming with Sphinx (named 'sphinx.ext.*') or your custom
+# ones.
+extensions = [
+    "sphinx.ext.autosummary",
+    "sphinx.ext.mathjax",
+    "sphinx.ext.viewcode",
+    "sphinx.ext.intersphinx",
+    # "sphinxarg.ext",
+    "myst_parser",
+    # "sphinx_favicon",
+    "deepmodeling_sphinx",
+    "dargs.sphinx",
+    # "sphinxcontrib.bibtex",
+    # "sphinx_design",
+    "autoapi.extension",
+]
+
+# Add any paths that contain templates here, relative to this directory.
+# templates_path = ['_templates']
+
+# List of patterns, relative to source directory, that match files and
+# directories to ignore when looking for source files.
+# This pattern also affects html_static_path and html_extra_path.
+exclude_patterns = ["_build", "Thumbs.db", ".DS_Store"]
+
+
+# -- Options for HTML output -------------------------------------------------
+
+# The theme to use for HTML and HTML Help pages.  See the documentation for
+# a list of builtin themes.
+#
+html_theme = "sphinx_book_theme"
+# html_logo = "_static/logo.svg"
+html_static_path = ["_static"]
+html_js_files: list[str] = []
+html_css_files = ["css/custom.css"]
+html_extra_path = ["report.html", "fire.png", "bundle.js", "bundle.css"]
+
+html_theme_options = {
+    "github_url": "https://github.com/deepmodeling/deepmd-gnn",
+    "gitlab_url": "https://gitlab.com/RutgersLBSR/deepmd-gnn",
+    "logo": {
+        "text": "DeePMD-GNN",
+        "alt_text": "DeePMD-GNN",
+    },
+}
+
+html_context = {
+    "github_user": "deepmodeling",
+    "github_repo": "deepmd-gnn",
+    "github_version": "master",
+    "doc_path": "docs",
+}
+
+myst_heading_anchors = 3
+
+# favicons = [
+#     {
+#         "rel": "icon",
+#         "static-file": "logo.svg",
+#         "type": "image/svg+xml",
+#     },
+# ]
+
+enable_deepmodeling = False
+
+myst_enable_extensions = [
+    "dollarmath",
+    "colon_fence",
+    "attrs_inline",
+]
+mathjax_path = (
+    "https://cdnjs.cloudflare.com/ajax/libs/mathjax/3.2.2/es5/tex-mml-chtml.min.js"
+)
+mathjax_options = {
+    "integrity": "sha512-6FaAxxHuKuzaGHWnV00ftWqP3luSBRSopnNAA2RvQH1fOfnF/A1wOfiUWF7cLIOFcfb1dEhXwo5VG3DAisocRw==",
+    "crossorigin": "anonymous",
+}
+mathjax3_config = {
+    "loader": {"load": ["[tex]/mhchem"]},
+    "tex": {"packages": {"[+]": ["mhchem"]}},
+}
+
+execution_mode = "off"
+numpydoc_show_class_members = False
+
+# Add any paths that contain custom static files (such as style sheets) here,
+# relative to this directory. They are copied after the builtin static files,
+# so a file named "default.css" will overwrite the builtin "default.css".
+# html_static_path = ['_static']
+
+intersphinx_mapping = {
+    "numpy": ("https://docs.scipy.org/doc/numpy/", None),
+    "python": ("https://docs.python.org/", None),
+    "deepmd": ("https://docs.deepmodeling.com/projects/deepmd/", None),
+    "torch": ("https://pytorch.org/docs/stable/", None),
+}
+autoapi_dirs = ["../deepmd_gnn"]
diff --git a/docs/index.rst b/docs/index.rst
new file mode 100644
index 0000000..21ddec1
--- /dev/null
+++ b/docs/index.rst
@@ -0,0 +1,18 @@
+.. include:: ../README.md
+   :parser: myst_parser.sphinx_
+
+Table of contents
+=================
+.. toctree::
+   :maxdepth: 2
+
+   Overview <index>
+   parameters
+   Python API <autoapi/deepmd-gnn/index>
+
+Indices and tables
+==================
+
+* :ref:`genindex`
+* :ref:`modindex`
+* :ref:`search`
diff --git a/docs/parameters.rst b/docs/parameters.rst
new file mode 100644
index 0000000..84afb72
--- /dev/null
+++ b/docs/parameters.rst
@@ -0,0 +1,16 @@
+Parameters
+==========
+
+MACE
+----
+
+.. dargs::
+   :module: deepmd_gnn.argcheck
+   :func: mace_model_args
+
+NequIP
+------
+
+.. dargs::
+   :module: deepmd_gnn.argcheck
+   :func: nequip_model_args
diff --git a/pyproject.toml b/pyproject.toml
index f0985a2..0af223f 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -51,6 +51,14 @@ test = [
     'pytest-cov',
     "dargs>=0.4.8",
 ]
+docs = [
+    "sphinx",
+    "sphinx-autoapi",
+    "myst-parser",
+    "deepmodeling-sphinx>=0.3.0",
+    "sphinx-book-theme",
+    "dargs",
+]
 
 [tool.scikit-build]
 wheel.py-api = "py2.py3"
@@ -96,6 +104,10 @@ convention = "numpy"
     "D101",
     "D102",
 ]
+"docs/conf.py" = [
+    "ERA001",
+    "INP001",
+]
 
 [tool.coverage.report]
 include = ["deepmd_gnn/*"]