diff --git a/docs/conf.py b/docs/conf.py
index a21d19d5..a40422d3 100644
--- a/docs/conf.py
+++ b/docs/conf.py
@@ -44,7 +44,7 @@
 # ones.
 extensions = [
     "deepmodeling_sphinx",
-    "sphinx_rtd_theme",
+    "sphinx_book_theme",
     "sphinx.ext.mathjax",
     "sphinx.ext.viewcode",
     "sphinx.ext.intersphinx",
@@ -87,7 +87,7 @@
 # The theme to use for HTML and HTML Help pages.  See the documentation for
 # a list of builtin themes.
 #
-html_theme = "sphinx_rtd_theme"
+html_theme = "sphinx_book_theme"
 
 # Theme options are theme-specific and customize the look and feel of a theme
 # further.  For a list of options available for each theme, see the
diff --git a/pyproject.toml b/pyproject.toml
index 481e6864..87fa8647 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -55,10 +55,10 @@ pymatgen = ['pymatgen']
 docs = [
     'sphinx',
     'recommonmark',
-    'sphinx_rtd_theme>=1.0.0rc1',
+    'sphinx-book-theme',
     'numpydoc',
     'myst-parser',
-    'deepmodeling-sphinx>=0.1.1',
+    'deepmodeling-sphinx>=0.3.0',
     'sphinx-argparse<0.5.0',
     'rdkit',
     'jupyterlite-sphinx',