diff --git a/requirements-ci.txt b/requirements-ci.txt
index b0c29231..69e2641f 100644
--- a/requirements-ci.txt
+++ b/requirements-ci.txt
@@ -7,3 +7,5 @@ types-tabulate
 pre-commit
 ruff
 black
+pymatgen==2023.5.31
+ase==3.22.1
diff --git a/requirements.txt b/requirements.txt
index fce1a2cf..897ee8de 100644
--- a/requirements.txt
+++ b/requirements.txt
@@ -1,5 +1,3 @@
 dgl==1.1.0
 torch==2.0.1
-pymatgen==2023.5.31
-ase==3.22.1
 pytorch_lightning==2.0.3
diff --git a/setup.py b/setup.py
index 927889c4..57f02b87 100644
--- a/setup.py
+++ b/setup.py
@@ -43,6 +43,10 @@
         "pytorch_lightning",
         "torch",
     ),
+    extra_requires={
+        "ase": ["ase>=3.22.1"],
+        "pymatgen": ["pymatgen>=2023.5.31"],
+    },
     classifiers=[
         "Development Status :: 4 - Beta",
         "Intended Audience :: Science/Research",