diff --git a/pkgs/development/python-modules/pymatgen-lammps/default.nix b/pkgs/development/python-modules/pymatgen-lammps/default.nix
new file mode 100644
index 00000000000..dbe9107c7c8
--- /dev/null
+++ b/pkgs/development/python-modules/pymatgen-lammps/default.nix
@@ -0,0 +1,31 @@
+{ lib
+, fetchurl
+, buildPythonPackage
+, pymatgen
+, lammps
+, pytestrunner
+, pytest
+, isPy3k
+}:
+
+buildPythonPackage rec {
+  pname = "pymatgen-lammps";
+  version = "0.4.5";
+  disabled = (!isPy3k);
+
+  src = fetchurl {
+     url = "https://gitlab.com/costrouc/${pname}/-/archive/v${version}/${pname}-v${version}.tar.gz";
+     sha256 = "0shldl8is3195jmji7dr3zsh1bzxlahaqrmpr28niks7nnfj80fx";
+  };
+
+  buildInputs = [ pytestrunner ];
+  checkInputs = [ pytest ];
+  propagatedBuildInputs = [ pymatgen ];
+
+  meta = {
+    description = "A LAMMPS wrapper using pymatgen";
+    homepage = https://gitlab.com/costrouc/pymatgen-lammps;
+    license = lib.licenses.mit;
+    maintainers = with lib.maintainers; [ costrouc ];
+  };
+}
diff --git a/pkgs/top-level/python-packages.nix b/pkgs/top-level/python-packages.nix
index 8399005534f..a74d0bc8579 100644
--- a/pkgs/top-level/python-packages.nix
+++ b/pkgs/top-level/python-packages.nix
@@ -439,6 +439,8 @@ in {
 
   pymatgen = callPackage ../development/python-modules/pymatgen { };
 
+  pymatgen-lammps = callPackage ../development/python-modules/pymatgen-lammps { };
+
   pynisher = callPackage ../development/python-modules/pynisher { };
 
   pyparser = callPackage ../development/python-modules/pyparser { };