diff --git a/CHANGELOG.md b/CHANGELOG.md
index 2bf290d..982f136 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -12,6 +12,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - `verbosity = 3` always prints full QM output
 - Adapted generation of number of unpaired electrons; thereby, support for Ln's
 - Shifted group / element sorting definitions to miscellaneous
+- `xyz` files are written on the fly, and not post-generation
 
 ### Added
 - Optimization via DFT in the post-processing step
@@ -22,6 +23,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - Check for consistency of the `min_num_atoms` and `max_num_atoms` constraint
 - Similar to the `<basename>.CHRG` file, also a `<basename>.UHF` is printed
 - HOMO-LUMO gap check within the refinement step and corresponding Config option called "refine_hlgap"
+- `GeneralConfig` switch for writing `xyz` files
 
 ## [0.3.0] - 2024-08-20
 ### Breaking Changes
diff --git a/mindlessgen.toml b/mindlessgen.toml
index 605f004..cf1775f 100644
--- a/mindlessgen.toml
+++ b/mindlessgen.toml
@@ -15,6 +15,8 @@ max_cycles = 100
 num_molecules = 1
 # > Do post-processing (checking for HL gap, etc.) after the optimization. Options: <bool>
 postprocess = false
+# > Switch molecule structure XYZ writing on and off (default: true). Options: <bool>
+write_xyz = true
 
 [generate]
 # > Minimum number of atoms in the generated molecule. Options: <int>
diff --git a/src/mindlessgen/cli/cli_parser.py b/src/mindlessgen/cli/cli_parser.py
index a9f0cae..7d8484c 100644
--- a/src/mindlessgen/cli/cli_parser.py
+++ b/src/mindlessgen/cli/cli_parser.py
@@ -72,6 +72,22 @@ def cli_parser(argv: Sequence[str] | None = None) -> dict:
         required=False,
         help="Postprocess the output.",
     )
+    parser.add_argument(
+        "--write-xyz",
+        action="store_true",
+        default=None,
+        required=False,
+        help="Write the molecules to xyz files.",
+    )
+    parser.add_argument(
+        "--no-write-xyz",
+        action="store_false",
+        dest="write_xyz",
+        required=False,
+        help="Do not write the molecules to xyz files.",
+    )
+
+    ### Molecule generation arguments ###
     parser.add_argument(
         "--min-num-atoms",
         type=int,
@@ -226,6 +242,7 @@ def cli_parser(argv: Sequence[str] | None = None) -> dict:
         "print_config": args_dict["print_config"],
         "num_molecules": args_dict["num_molecules"],
         "postprocess": args_dict["postprocess"],
+        "write_xyz": args_dict["write_xyz"],
     }
     # Refinement arguments
     rev_args_dict["refine"] = {
diff --git a/src/mindlessgen/cli/entrypoint.py b/src/mindlessgen/cli/entrypoint.py
index 0be3a82..53edd3f 100644
--- a/src/mindlessgen/cli/entrypoint.py
+++ b/src/mindlessgen/cli/entrypoint.py
@@ -45,9 +45,6 @@ def console_entry_point(argv: Sequence[str] | None = None) -> int:
     if molecules:
         for molecule in molecules:
             try:
-                molecule.write_xyz_to_file()
-                if config.general.verbosity > 0:
-                    print(f"Written molecule file 'mlm_{molecule.name}.xyz'.")
                 molecules_written.append("mlm_" + molecule.name)
             except Exception as e:
                 warnings.warn(f"Failed to write molecule file: {e}")
diff --git a/src/mindlessgen/generator/main.py b/src/mindlessgen/generator/main.py
index b14f920..5bb8826 100644
--- a/src/mindlessgen/generator/main.py
+++ b/src/mindlessgen/generator/main.py
@@ -124,6 +124,10 @@ def generator(config: ConfigManager) -> tuple[list[Molecule] | None, int]:
         if config.general.verbosity > 0:
             print(f"\nOptimized mindless molecule found in {cycles_needed} cycles.")
             print(optimized_molecule)
+        if config.general.write_xyz:
+            optimized_molecule.write_xyz_to_file()
+            if config.general.verbosity > 0:
+                print(f"Written molecule file 'mlm_{optimized_molecule.name}.xyz'.")
         optimized_molecules.append(optimized_molecule)
 
     return optimized_molecules, exitcode
diff --git a/src/mindlessgen/prog/config.py b/src/mindlessgen/prog/config.py
index 84331ae..7727d93 100644
--- a/src/mindlessgen/prog/config.py
+++ b/src/mindlessgen/prog/config.py
@@ -40,6 +40,7 @@ def __init__(self: GeneralConfig) -> None:
         self._parallel: int = 1
         self._num_molecules: int = 1
         self._postprocess: bool = False
+        self._write_xyz: bool = True
 
     def get_identifier(self) -> str:
         return "general"
@@ -148,6 +149,22 @@ def postprocess(self, postprocess: bool):
             raise TypeError("Postprocess should be a boolean.")
         self._postprocess = postprocess
 
+    @property
+    def write_xyz(self):
+        """
+        Get the write xyz flag.
+        """
+        return self._write_xyz
+
+    @write_xyz.setter
+    def write_xyz(self, write_xyz: bool):
+        """
+        Set the write xyz flag.
+        """
+        if not isinstance(write_xyz, bool):
+            raise TypeError("Write xyz should be a boolean.")
+        self._write_xyz = write_xyz
+
 
 class GenerateConfig(BaseConfig):
     """
diff --git a/test/test_main/test_main.py b/test/test_main/test_main.py
index 98d6d31..3bb4855 100644
--- a/test/test_main/test_main.py
+++ b/test/test_main/test_main.py
@@ -13,6 +13,7 @@ def test_generator():
     config.general.parallel = 4
     config.general.verbosity = -1
     config.general.postprocess = False
+    config.general.write_xyz = False
 
     molecules, exitcode = generator(config)
     assert exitcode == 0