diff --git a/pkgs/development/libraries/science/chemistry/mstore/default.nix b/pkgs/development/libraries/science/chemistry/mstore/default.nix
new file mode 100644
index 000000000000..7fcdfbdf5492
--- /dev/null
+++ b/pkgs/development/libraries/science/chemistry/mstore/default.nix
@@ -0,0 +1,36 @@
+{ stdenv
+, lib
+, fetchFromGitHub
+, cmake
+, gfortran
+, mctc-lib
+}:
+
+stdenv.mkDerivation rec {
+  pname = "mstore";
+  version = "0.2.0";
+
+  src = fetchFromGitHub {
+    owner = "grimme-lab";
+    repo = pname;
+    rev = "v${version}";
+    hash = "sha256-dN2BulLS/ENRFVdJIrZRxgBV8S4d5+7BjTCGnhBbf4I=";
+  };
+
+  nativeBuildInputs = [ cmake gfortran ];
+
+  buildInputs = [ mctc-lib ];
+
+  postInstall = ''
+    substituteInPlace $out/lib/pkgconfig/${pname}.pc \
+      --replace "''${prefix}" ""
+  '';
+
+  meta = with lib; {
+    description = "Molecular structure store for testing";
+    license = licenses.asl20;
+    homepage = "https://github.com/grimme-lab/mstore";
+    platforms = platforms.linux;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}
diff --git a/pkgs/top-level/all-packages.nix b/pkgs/top-level/all-packages.nix
index ea90d2f497bc..f0bdf0239b17 100644
--- a/pkgs/top-level/all-packages.nix
+++ b/pkgs/top-level/all-packages.nix
@@ -22421,6 +22421,8 @@ with pkgs;
 
   mctc-lib = callPackage ../development/libraries/science/chemistry/mctc-lib { };
 
+  mstore = callPackage ../development/libraries/science/chemistry/mstore { };
+
   ## libGL/libGLU/Mesa stuff
 
   # Default libGL implementation, should provide headers and