diff --git a/pkgs/development/python-modules/dftfit/default.nix b/pkgs/development/python-modules/dftfit/default.nix
new file mode 100644
index 000000000000..711f4ac1e0ec
--- /dev/null
+++ b/pkgs/development/python-modules/dftfit/default.nix
@@ -0,0 +1,47 @@
+{ lib
+, fetchPypi
+, buildPythonPackage
+, pymatgen
+, marshmallow
+, pyyaml
+, pygmo
+, pandas
+, scipy
+, numpy
+, scikitlearn
+, lammps-cython
+, pymatgen-lammps
+, pytestrunner
+, pytest
+, pytestcov
+, pytest-benchmark
+, isPy3k
+, openssh
+}:
+
+buildPythonPackage rec {
+  pname = "dftfit";
+  version = "0.4.11";
+  disabled = (!isPy3k);
+
+  src = fetchPypi {
+     inherit pname version;
+     sha256 = "c6e36a793f9f94746bb8a04fb8316404aeacfa918704de07b15e1b4b8b62242d";
+  };
+
+  buildInputs = [ pytestrunner ];
+  checkInputs = [ pytest pytestcov pytest-benchmark openssh ];
+  propagatedBuildInputs = [ pymatgen marshmallow pyyaml pygmo
+                            pandas scipy numpy scikitlearn
+                            lammps-cython pymatgen-lammps ];
+
+  # tests require git lfs download. and is quite large so skip tests
+  doCheck = false;
+
+  meta = {
+    description = "Ab-Initio Molecular Dynamics Potential Development";
+    homepage = https://gitlab.com/costrouc/dftfit;
+    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 f1499b5d42a5..8240e7b95578 100644
--- a/pkgs/top-level/python-packages.nix
+++ b/pkgs/top-level/python-packages.nix
@@ -264,6 +264,8 @@ in {
     dbus = pkgs.dbus;
   };
 
+  dftfit = callPackage ../development/python-modules/dftfit { };
+
   discid = callPackage ../development/python-modules/discid { };
 
   discordpy = callPackage ../development/python-modules/discordpy { };