diff --git a/pkgs/development/libraries/science/chemistry/tblite/default.nix b/pkgs/development/libraries/science/chemistry/tblite/default.nix
index 0f05315b9d88..7cc64937dc13 100644
--- a/pkgs/development/libraries/science/chemistry/tblite/default.nix
+++ b/pkgs/development/libraries/science/chemistry/tblite/default.nix
@@ -1,6 +1,7 @@
 { stdenv
 , lib
 , fetchFromGitHub
+, fetchpatch
 , cmake
 , gfortran
 , blas
@@ -26,6 +27,14 @@ stdenv.mkDerivation rec {
     hash = "sha256-R7CAFG/x55k5Ieslxeq+DWq1wPip4cI+Yvn1cBbeVNs=";
   };
 
+  patches = [
+    # toml-f 0.4 compatibility
+    (fetchpatch {
+      url = "https://github.com/tblite/tblite/commit/da759fd02b8fbf470a5c6d3df9657cca6b1d0a9a.diff";
+      hash = "sha256-VaeA2VyK+Eas432HMSpJ0lXxHBBNGpfkUO1eHeWpYl0=";
+    })
+  ];
+
   nativeBuildInputs = [ cmake gfortran ];
 
   buildInputs = [
diff --git a/pkgs/development/libraries/toml-f/default.nix b/pkgs/development/libraries/toml-f/default.nix
index d28447c40046..696e41ac71cc 100644
--- a/pkgs/development/libraries/toml-f/default.nix
+++ b/pkgs/development/libraries/toml-f/default.nix
@@ -8,13 +8,13 @@
 
 stdenv.mkDerivation rec {
   pname = "toml-f";
-  version = "0.3.1";
+  version = "0.4.1";
 
   src = fetchFromGitHub {
     owner = pname;
     repo = pname;
     rev = "v${version}";
-    hash = "sha256-8FbnUkeJUP4fiuJCroAVDo6U2M7ZkFLpG2OYrapMYtU=";
+    hash = "sha256-sCU0uMdcXIA5O964hlK37cOrLTlk1CJeTcWD9FhevOs=";
   };
 
   nativeBuildInputs = [ gfortran cmake ];