diff --git a/src/atomate2/forcefields/jobs.py b/src/atomate2/forcefields/jobs.py
index 5ab0e7148..824f2d301 100644
--- a/src/atomate2/forcefields/jobs.py
+++ b/src/atomate2/forcefields/jobs.py
@@ -15,7 +15,11 @@
 
 from atomate2.ase.jobs import AseRelaxMaker
 from atomate2.forcefields import MLFF, _get_formatted_ff_name
-from atomate2.forcefields.schemas import ForceFieldTaskDocument
+from atomate2.forcefields.schemas import (
+    ForceFieldMoleculeTaskDocument,
+    ForceFieldStructureTaskDocument,
+    ForceFieldTaskDocument,
+)
 from atomate2.forcefields.utils import ase_calculator, revert_default_dtype
 
 if TYPE_CHECKING:
@@ -23,7 +27,7 @@
     from pathlib import Path
 
     from ase.calculators.calculator import Calculator
-    from pymatgen.core.structure import Structure
+    from pymatgen.core.structure import Molecule, Structure
 
 logger = logging.getLogger(__name__)
 
@@ -48,7 +52,9 @@ def forcefield_job(method: Callable) -> job:
     This is a thin wrapper around :obj:`~jobflow.core.job.Job` that configures common
     settings for all forcefield jobs. For example, it ensures that large data objects
     (currently only trajectories) are all stored in the atomate2 data store.
-    It also configures the output schema to be a ForceFieldTaskDocument :obj:`.TaskDoc`.
+    It also configures the output schema to be a
+    ForceFieldStructureTaskDocument :obj:`.TaskDoc`. or
+    ForceFieldMoleculeTaskDocument :obj:`.TaskDoc`.
 
     Any makers that return forcefield jobs (not flows) should decorate the
     ``make`` method with @forcefield_job. For example:
@@ -72,9 +78,7 @@ def make(structure):
     callable
         A decorated version of the make function that will generate forcefield jobs.
     """
-    return job(
-        method, data=_FORCEFIELD_DATA_OBJECTS, output_schema=ForceFieldTaskDocument
-    )
+    return job(method, data=_FORCEFIELD_DATA_OBJECTS)
 
 
 @dataclass
@@ -118,7 +122,8 @@ class ForceFieldRelaxMaker(AseRelaxMaker):
     tags : list[str] or None
         A list of tags for the task.
     task_document_kwargs : dict (deprecated)
-        Additional keyword args passed to :obj:`.ForceFieldTaskDocument()`.
+        Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
+          :obj: `ForceFieldMoleculeTaskDocument`.
     """
 
     name: str = "Force field relax"
@@ -146,15 +151,15 @@ def __post_init__(self) -> None:
 
     @forcefield_job
     def make(
-        self, structure: Structure, prev_dir: str | Path | None = None
-    ) -> ForceFieldTaskDocument:
+        self, structure: Molecule | Structure, prev_dir: str | Path | None = None
+    ) -> ForceFieldStructureTaskDocument | ForceFieldMoleculeTaskDocument:
         """
         Perform a relaxation of a structure using a force field.
 
         Parameters
         ----------
-        structure: .Structure
-            pymatgen structure.
+        structure: .Structure or Molecule
+            pymatgen structure or molecule.
         prev_dir : str or Path or None
             A previous calculation directory to copy output files from. Unused, just
                 added to match the method signature of other makers.
@@ -170,7 +175,7 @@ def make(
                 stacklevel=1,
             )
 
-        return ForceFieldTaskDocument.from_ase_compatible_result(
+        return ForceFieldTaskDocument.from_ase_compatible_result_forcefield(
             str(self.force_field_name),  # make mypy happy
             ase_result,
             self.steps,
@@ -212,7 +217,8 @@ class ForceFieldStaticMaker(ForceFieldRelaxMaker):
     calculator_kwargs : dict
         Keyword arguments that will get passed to the ASE calculator.
     task_document_kwargs : dict (deprecated)
-        Additional keyword args passed to :obj:`.ForceFieldTaskDocument()`.
+        Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
+          :obj: `ForceFieldMoleculeTaskDocument`.
     """
 
     name: str = "Force field static"
@@ -255,7 +261,8 @@ class CHGNetRelaxMaker(ForceFieldRelaxMaker):
     calculator_kwargs : dict
         Keyword arguments that will get passed to the ASE calculator.
     task_document_kwargs : dict (deprecated)
-        Additional keyword args passed to :obj:`.ForceFieldTaskDocument()`.
+        Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
+          :obj: `ForceFieldMoleculeTaskDocument`.
     """
 
     name: str = f"{MLFF.CHGNet} relax"
@@ -291,7 +298,8 @@ class CHGNetStaticMaker(ForceFieldStaticMaker):
     calculator_kwargs : dict
         Keyword arguments that will get passed to the ASE calculator.
     task_document_kwargs : dict (deprecated)
-        Additional keyword args passed to :obj:`.ForceFieldTaskDocument()`.
+        Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
+          :obj: `ForceFieldMoleculeTaskDocument`.
     """
 
     name: str = f"{MLFF.CHGNet} static"
@@ -334,7 +342,8 @@ class M3GNetRelaxMaker(ForceFieldRelaxMaker):
     calculator_kwargs : dict
         Keyword arguments that will get passed to the ASE calculator.
     task_document_kwargs : dict (deprecated)
-        Additional keyword args passed to :obj:`.ForceFieldTaskDocument()`.
+        Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
+          :obj: `ForceFieldMoleculeTaskDocument`.
     """
 
     name: str = f"{MLFF.M3GNet} relax"
@@ -372,7 +381,8 @@ class M3GNetStaticMaker(ForceFieldStaticMaker):
     calculator_kwargs : dict
         Keyword arguments that will get passed to the ASE calculator.
     task_document_kwargs : dict (deprecated)
-        Additional keyword args passed to :obj:`.ForceFieldTaskDocument()`.
+        Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
+          :obj: `ForceFieldMoleculeTaskDocument`.
     """
 
     name: str = f"{MLFF.M3GNet} static"
@@ -415,7 +425,8 @@ class NEPRelaxMaker(ForceFieldRelaxMaker):
     calculator_kwargs : dict
         Keyword arguments that will get passed to the ASE calculator.
     task_document_kwargs : dict (deprecated)
-        Additional keyword args passed to :obj:`.ForceFieldTaskDocument()`.
+        Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
+          :obj: `ForceFieldMoleculeTaskDocument`.
     """
 
     name: str = f"{MLFF.NEP} relax"
@@ -451,7 +462,8 @@ class NEPStaticMaker(ForceFieldStaticMaker):
     calculator_kwargs : dict
         Keyword arguments that will get passed to the ASE calculator.
     task_document_kwargs : dict (deprecated)
-        Additional keyword args passed to :obj:`.ForceFieldTaskDocument()`.
+        Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
+          :obj: `ForceFieldMoleculeTaskDocument`.
     """
 
     name: str = f"{MLFF.NEP} static"
@@ -494,7 +506,8 @@ class NequipRelaxMaker(ForceFieldRelaxMaker):
     calculator_kwargs : dict
         Keyword arguments that will get passed to the ASE calculator.
     task_document_kwargs : dict (deprecated)
-        Additional keyword args passed to :obj:`.ForceFieldTaskDocument()`.
+        Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
+          :obj: `ForceFieldMoleculeTaskDocument`.
     """
 
     name: str = f"{MLFF.Nequip} relax"
@@ -529,7 +542,8 @@ class NequipStaticMaker(ForceFieldStaticMaker):
     calculator_kwargs : dict
         Keyword arguments that will get passed to the ASE calculator.
     task_document_kwargs : dict (deprecated)
-        Additional keyword args passed to :obj:`.ForceFieldTaskDocument()`.
+        Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
+          :obj: `ForceFieldMoleculeTaskDocument`.
     """
 
     name: str = f"{MLFF.Nequip} static"
@@ -576,7 +590,8 @@ class MACERelaxMaker(ForceFieldRelaxMaker):
         trained for Matbench Discovery on the MPtrj dataset available at
         https://figshare.com/articles/dataset/22715158.
     task_document_kwargs : dict (deprecated)
-        Additional keyword args passed to :obj:`.ForceFieldTaskDocument()`.
+        Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
+          :obj: `ForceFieldMoleculeTaskDocument`.
     """
 
     name: str = f"{MLFF.MACE_MP_0} relax"
@@ -616,7 +631,8 @@ class MACEStaticMaker(ForceFieldStaticMaker):
         trained for Matbench Discovery on the MPtrj dataset available at
         https://figshare.com/articles/dataset/22715158.
     task_document_kwargs : dict (deprecated)
-        Additional keyword args passed to :obj:`.ForceFieldTaskDocument()`.
+        Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
+          :obj: `ForceFieldMoleculeTaskDocument`.
     """
 
     name: str = f"{MLFF.MACE_MP_0} static"
@@ -665,7 +681,8 @@ class SevenNetRelaxMaker(ForceFieldRelaxMaker):
         trained for Matbench Discovery on the MPtrj dataset available at
         https://figshare.com/articles/dataset/22715158.
     task_document_kwargs : dict (deprecated)
-        Additional keyword args passed to :obj:`.ForceFieldTaskDocument()`.
+        Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
+          :obj: `ForceFieldMoleculeTaskDocument`.
     """
 
     name: str = f"{MLFF.SevenNet} relax"
@@ -707,7 +724,8 @@ class SevenNetStaticMaker(ForceFieldStaticMaker):
         trained for Matbench Discovery on the MPtrj dataset available at
         https://figshare.com/articles/dataset/22715158.
     task_document_kwargs : dict (deprecated)
-        Additional keyword args passed to :obj:`.ForceFieldTaskDocument()`.
+        Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
+          :obj: `ForceFieldMoleculeTaskDocument`.
     """
 
     name: str = f"{MLFF.SevenNet} static"
@@ -747,7 +765,8 @@ class GAPRelaxMaker(ForceFieldRelaxMaker):
     calculator_kwargs : dict
         Keyword arguments that will get passed to the ASE calculator.
     task_document_kwargs : dict (deprecated)
-        Additional keyword args passed to :obj:`.ForceFieldTaskDocument()`.
+        Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
+          :obj: `ForceFieldMoleculeTaskDocument`.
     """
 
     name: str = f"{MLFF.GAP} relax"
@@ -783,7 +802,8 @@ class GAPStaticMaker(ForceFieldStaticMaker):
     calculator_kwargs : dict
         Keyword arguments that will get passed to the ASE calculator.
     task_document_kwargs : dict (deprecated)
-        Additional keyword args passed to :obj:`.ForceFieldTaskDocument()`.
+        Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()` or
+          :obj: `ForceFieldMoleculeTaskDocument`.
     """
 
     name: str = f"{MLFF.GAP} static"
diff --git a/src/atomate2/forcefields/md.py b/src/atomate2/forcefields/md.py
index c46330cd5..ef6d0f369 100644
--- a/src/atomate2/forcefields/md.py
+++ b/src/atomate2/forcefields/md.py
@@ -15,14 +15,18 @@
     _DEFAULT_CALCULATOR_KWARGS,
     _FORCEFIELD_DATA_OBJECTS,
 )
-from atomate2.forcefields.schemas import ForceFieldTaskDocument
+from atomate2.forcefields.schemas import (
+    ForceFieldMoleculeTaskDocument,
+    ForceFieldStructureTaskDocument,
+    ForceFieldTaskDocument,
+)
 from atomate2.forcefields.utils import ase_calculator, revert_default_dtype
 
 if TYPE_CHECKING:
     from pathlib import Path
 
     from ase.calculators.calculator import Calculator
-    from pymatgen.core.structure import Structure
+    from pymatgen.core.structure import Molecule, Structure
 
 
 @dataclass
@@ -126,19 +130,18 @@ def __post_init__(self) -> None:
 
     @job(
         data=[*_FORCEFIELD_DATA_OBJECTS, "ionic_steps"],
-        output_schema=ForceFieldTaskDocument,
     )
     def make(
         self,
-        structure: Structure,
+        structure: Molecule | Structure,
         prev_dir: str | Path | None = None,
-    ) -> ForceFieldTaskDocument:
+    ) -> ForceFieldStructureTaskDocument | ForceFieldMoleculeTaskDocument:
         """
         Perform MD on a structure using forcefields and jobflow.
 
         Parameters
         ----------
-        structure: .Structure
+        structure: .Structure or Molecule
             pymatgen structure.
         prev_dir : str or Path or None
             A previous calculation directory to copy output files from. Unused, just
@@ -156,7 +159,7 @@ def make(
                 stacklevel=1,
             )
 
-        return ForceFieldTaskDocument.from_ase_compatible_result(
+        return ForceFieldTaskDocument.from_ase_compatible_result_forcefield(
             str(self.force_field_name),  # make mypy happy
             md_result,
             relax_cell=(self.ensemble == MDEnsemble.npt),
diff --git a/src/atomate2/forcefields/schemas.py b/src/atomate2/forcefields/schemas.py
index 14f737ec0..21e14442f 100644
--- a/src/atomate2/forcefields/schemas.py
+++ b/src/atomate2/forcefields/schemas.py
@@ -8,9 +8,16 @@
 from emmet.core.vasp.calculation import StoreTrajectoryOption
 from monty.dev import deprecated
 from pydantic import Field
-from pymatgen.core import Structure
+from pymatgen.core import Molecule, Structure
 
-from atomate2.ase.schemas import AseObject, AseResult, AseStructureTaskDoc, AseTaskDoc
+from atomate2.ase.schemas import (
+    AseMoleculeTaskDoc,
+    AseObject,
+    AseResult,
+    AseStructureTaskDoc,
+    AseTaskDoc,
+    _task_doc_translation_keys,
+)
 from atomate2.forcefields import MLFF
 
 
@@ -36,7 +43,81 @@ class ForcefieldObject(ValueEnum):
     TRAJECTORY = "trajectory"
 
 
-class ForceFieldTaskDocument(AseStructureTaskDoc):
+class ForceFieldStructureTaskDocument(AseStructureTaskDoc):
+    """Document containing information on structure manipulation using a force field."""
+
+    forcefield_name: Optional[str] = Field(
+        None,
+        description="name of the interatomic potential used for relaxation.",
+    )
+
+    forcefield_version: Optional[str] = Field(
+        "Unknown",
+        description="version of the interatomic potential used for relaxation.",
+    )
+
+    dir_name: Optional[str] = Field(
+        None, description="Directory where the force field calculations are performed."
+    )
+
+    included_objects: Optional[list[AseObject]] = Field(
+        None, description="list of forcefield objects included with this task document"
+    )
+    objects: Optional[dict[AseObject, Any]] = Field(
+        None, description="Forcefield objects associated with this task"
+    )
+
+    is_force_converged: Optional[bool] = Field(
+        None,
+        description=(
+            "Whether the calculation is converged with respect to interatomic forces."
+        ),
+    )
+
+    @property
+    def forcefield_objects(self) -> Optional[dict[AseObject, Any]]:
+        """Alias `objects` attr for backwards compatibility."""
+        return self.objects
+
+
+class ForceFieldMoleculeTaskDocument(AseMoleculeTaskDoc):
+    """Document containing information on structure manipulation using a force field."""
+
+    forcefield_name: Optional[str] = Field(
+        None,
+        description="name of the interatomic potential used for relaxation.",
+    )
+
+    forcefield_version: Optional[str] = Field(
+        "Unknown",
+        description="version of the interatomic potential used for relaxation.",
+    )
+
+    dir_name: Optional[str] = Field(
+        None, description="Directory where the force field calculations are performed."
+    )
+
+    included_objects: Optional[list[AseObject]] = Field(
+        None, description="list of forcefield objects included with this task document"
+    )
+    objects: Optional[dict[AseObject, Any]] = Field(
+        None, description="Forcefield objects associated with this task"
+    )
+
+    is_force_converged: Optional[bool] = Field(
+        None,
+        description=(
+            "Whether the calculation is converged with respect to interatomic forces."
+        ),
+    )
+
+    @property
+    def forcefield_objects(self) -> Optional[dict[AseObject, Any]]:
+        """Alias `objects` attr for backwards compatibility."""
+        return self.objects
+
+
+class ForceFieldTaskDocument(AseTaskDoc):
     """Document containing information on structure manipulation using a force field."""
 
     forcefield_name: Optional[str] = Field(
@@ -68,7 +149,7 @@ class ForceFieldTaskDocument(AseStructureTaskDoc):
     )
 
     @classmethod
-    def from_ase_compatible_result(
+    def from_ase_compatible_result_forcefield(
         cls,
         ase_calculator_name: str,
         result: AseResult,
@@ -87,8 +168,8 @@ def from_ase_compatible_result(
         store_trajectory: StoreTrajectoryOption = StoreTrajectoryOption.NO,
         tags: list[str] | None = None,
         **task_document_kwargs,
-    ) -> ForceFieldTaskDocument:
-        """Create an AseTaskDoc for a task that has ASE-compatible outputs.
+    ) -> ForceFieldStructureTaskDocument | ForceFieldMoleculeTaskDocument:
+        """Create an ForceField output for a task that has ASE-compatible outputs.
 
         Parameters
         ----------
@@ -155,6 +236,38 @@ def from_ase_compatible_result(
 
         return cls.from_ase_task_doc(ase_task_doc, **ff_kwargs)
 
+    @classmethod
+    def from_ase_task_doc(
+        cls, ase_task_doc: AseTaskDoc, **task_document_kwargs
+    ) -> ForceFieldStructureTaskDocument | ForceFieldMoleculeTaskDocument:
+        """Create an ForceField output for a task that has ASE-compatible outputs.
+
+        Parameters
+        ----------
+        ase_task_doc : AseTaskDoc
+            Task doc for the calculation
+        task_document_kwargs : dict
+            Additional keyword args passed to :obj:`.ForceFieldStructureTaskDocument()`
+            or `.ForceFieldMoleculeTaskDocument()`.
+        """
+        task_document_kwargs.update(
+            {k: getattr(ase_task_doc, k) for k in _task_doc_translation_keys},
+        )
+        if isinstance(ase_task_doc.mol_or_struct, Structure):
+            meta_class = ForceFieldStructureTaskDocument
+            k = "structure"
+            if relax_cell := getattr(ase_task_doc, "relax_cell", None):
+                task_document_kwargs.update({"relax_cell": relax_cell})
+            task_document_kwargs.update(structure=ase_task_doc.mol_or_struct)
+        elif isinstance(ase_task_doc.mol_or_struct, Molecule):
+            meta_class = ForceFieldMoleculeTaskDocument
+            k = "molecule"
+            task_document_kwargs.update(molecule=ase_task_doc.mol_or_struct)
+        task_document_kwargs.update(
+            {k: ase_task_doc.mol_or_struct, f"meta_{k}": ase_task_doc.mol_or_struct}
+        )
+        return getattr(meta_class, f"from_{k}")(**task_document_kwargs)
+
     @property
     def forcefield_objects(self) -> Optional[dict[AseObject, Any]]:
         """Alias `objects` attr for backwards compatibility."""
diff --git a/tests/conftest.py b/tests/conftest.py
index 7def0a690..20bcacf68 100644
--- a/tests/conftest.py
+++ b/tests/conftest.py
@@ -12,7 +12,7 @@
 from jobflow.settings import JobflowSettings
 from maggma.stores import MemoryStore
 from monty.serialization import loadfn
-from pymatgen.core import Structure
+from pymatgen.core import Molecule, Structure
 
 from atomate2.utils.log import initialize_logger
 
@@ -117,6 +117,11 @@ def ba_ti_o3_structure(test_dir):
     return Structure.from_file(test_dir / "structures" / "BaTiO3.cif")
 
 
+@pytest.fixture
+def water_molecule(test_dir):
+    return Molecule.from_file(test_dir / "molecules" / "water.xyz")
+
+
 @pytest.fixture(autouse=True)
 def mock_jobflow_settings(memory_jobstore):
     """Mock the jobflow settings to use our specific jobstore (with data store)."""
diff --git a/tests/forcefields/test_jobs.py b/tests/forcefields/test_jobs.py
index 5473933e5..74c1ee1ac 100644
--- a/tests/forcefields/test_jobs.py
+++ b/tests/forcefields/test_jobs.py
@@ -3,7 +3,7 @@
 
 import pytest
 from jobflow import run_locally
-from pymatgen.core import Structure
+from pymatgen.core import Molecule, Structure
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 from pytest import approx, importorskip
 
@@ -23,7 +23,7 @@
     NequipRelaxMaker,
     NequipStaticMaker,
 )
-from atomate2.forcefields.schemas import ForceFieldTaskDocument
+from atomate2.forcefields.schemas import ForceFieldStructureTaskDocument
 
 
 def test_maker_initialization():
@@ -52,7 +52,7 @@ def test_chgnet_static_maker(si_structure):
 
     # validate job outputs
     output1 = responses[job.uuid][1].output
-    assert isinstance(output1, ForceFieldTaskDocument)
+    assert isinstance(output1, ForceFieldStructureTaskDocument)
     assert output1.output.energy == approx(-10.6275062, rel=1e-4)
     assert output1.output.ionic_steps[-1].magmoms is None
     assert output1.output.n_steps == 1
@@ -113,7 +113,7 @@ def test_chgnet_relax_maker(si_structure: Structure, relax_cell: bool):
 
     # validate job outputs
     output1 = responses[job.uuid][1].output
-    assert isinstance(output1, ForceFieldTaskDocument)
+    assert isinstance(output1, ForceFieldStructureTaskDocument)
     if relax_cell:
         assert not output1.is_force_converged
         assert output1.output.n_steps == max_step + 2
@@ -145,7 +145,7 @@ def test_m3gnet_static_maker(si_structure):
 
     # validate job outputs
     output1 = responses[job.uuid][1].output
-    assert isinstance(output1, ForceFieldTaskDocument)
+    assert isinstance(output1, ForceFieldStructureTaskDocument)
     assert output1.output.energy == approx(-10.8, abs=0.2)
     assert output1.output.n_steps == 1
 
@@ -172,7 +172,7 @@ def test_m3gnet_relax_maker(si_structure):
 
     # validate job outputs
     output1 = responses[job.uuid][1].output
-    assert isinstance(output1, ForceFieldTaskDocument)
+    assert isinstance(output1, ForceFieldStructureTaskDocument)
     assert output1.is_force_converged
     assert output1.output.energy == approx(-10.8, abs=0.2)
     assert output1.output.n_steps == 24
@@ -206,7 +206,7 @@ def test_mace_static_maker(si_structure: Structure, test_dir: Path, model):
 
     # validation the outputs of the job
     output1 = responses[job.uuid][1].output
-    assert isinstance(output1, ForceFieldTaskDocument)
+    assert isinstance(output1, ForceFieldStructureTaskDocument)
     assert output1.output.energy == approx(-0.068231, rel=1e-4)
     assert output1.output.n_steps == 1
     assert output1.forcefield_version == get_imported_version("mace-torch")
@@ -292,7 +292,7 @@ def test_mace_relax_maker(
     # validating the outputs of the job
     output1 = responses[job.uuid][1].output
     assert output1.is_force_converged
-    assert isinstance(output1, ForceFieldTaskDocument)
+    assert isinstance(output1, ForceFieldStructureTaskDocument)
 
     si_atoms = si_structure.to_ase_atoms()
     symmetry_ops_init = check_symmetry(si_atoms, symprec=1.0e-3)
@@ -319,9 +319,7 @@ def test_mace_relax_maker(
         assert output1.output.n_steps == 7
 
 
-def test_mace_mpa_0_relax_maker(
-    si_structure: Structure,
-):
+def test_mace_mpa_0_relax_maker(si_structure: Structure, water_molecule: Molecule):
     job = ForceFieldRelaxMaker(
         force_field_name="MACE_MPA_0",
         steps=25,
@@ -333,12 +331,27 @@ def test_mace_mpa_0_relax_maker(
     # validating the outputs of the job
     output = responses[job.uuid][1].output
 
+    job_mol = ForceFieldRelaxMaker(
+        force_field_name="MACE_MPA_0",
+        steps=25,
+        relax_kwargs={"fmax": 0.005},
+    ).make(water_molecule)
+    # run the flow or job and ensure that it finished running successfully
+    responses_mol = run_locally(job_mol, ensure_success=True)
+
+    # validating the outputs of the job
+    output_mol = responses_mol[job_mol.uuid][1].output
+
     assert output.ase_calculator_name == "MLFF.MACE_MPA_0"
     assert output.output.energy == pytest.approx(-10.829493522644043)
     assert output.output.structure.volume == pytest.approx(40.87471552602735)
     assert len(output.output.ionic_steps) == 4
     assert output.structure.volume == output.output.structure.volume
 
+    assert output_mol.ase_calculator_name == "MLFF.MACE_MPA_0"
+    assert output_mol.output.energy == pytest.approx(-13.786081314086914)
+    assert len(output_mol.output.ionic_steps) == 20
+
 
 def test_gap_static_maker(si_structure: Structure, test_dir):
     importorskip("quippy")
@@ -359,7 +372,7 @@ def test_gap_static_maker(si_structure: Structure, test_dir):
 
     # validation the outputs of the job
     output1 = responses[job.uuid][1].output
-    assert isinstance(output1, ForceFieldTaskDocument)
+    assert isinstance(output1, ForceFieldStructureTaskDocument)
     assert output1.output.energy == approx(-10.8523, rel=1e-4)
     assert output1.output.n_steps == 1
     assert output1.forcefield_version == get_imported_version("quippy-ase")
@@ -393,7 +406,7 @@ def test_gap_relax_maker(si_structure: Structure, test_dir: Path, relax_cell: bo
 
     # validating the outputs of the job
     output1 = responses[job.uuid][1].output
-    assert isinstance(output1, ForceFieldTaskDocument)
+    assert isinstance(output1, ForceFieldStructureTaskDocument)
     if relax_cell:
         assert not output1.is_force_converged
         assert output1.output.energy == approx(-13.08492, rel=1e-2)
@@ -427,7 +440,7 @@ def test_nep_static_maker(al2_au_structure: Structure, test_dir: Path):
 
     # validation the outputs of the job
     output1 = responses[job.uuid][1].output
-    assert isinstance(output1, ForceFieldTaskDocument)
+    assert isinstance(output1, ForceFieldStructureTaskDocument)
     assert output1.output.energy == approx(-47.65972, rel=1e-4)
     assert output1.output.n_steps == 1
 
@@ -469,7 +482,7 @@ def test_nep_relax_maker(
 
     # validate the outputs of the job
     output1 = responses[job.uuid][1].output
-    assert isinstance(output1, ForceFieldTaskDocument)
+    assert isinstance(output1, ForceFieldStructureTaskDocument)
     if relax_cell:
         assert output1.output.energy == approx(-47.6727, rel=1e-3)
         assert output1.output.n_steps == 3
@@ -504,7 +517,7 @@ def test_nequip_static_maker(sr_ti_o3_structure: Structure, test_dir: Path):
 
     # validation the outputs of the job
     output1 = responses[job.uuid][1].output
-    assert isinstance(output1, ForceFieldTaskDocument)
+    assert isinstance(output1, ForceFieldStructureTaskDocument)
     assert output1.output.energy == approx(-44.40017, rel=1e-4)
     assert output1.output.n_steps == 1
     assert output1.forcefield_version == get_imported_version("nequip")
@@ -543,7 +556,7 @@ def test_nequip_relax_maker(
 
     # validation the outputs of the job
     output1 = responses[job.uuid][1].output
-    assert isinstance(output1, ForceFieldTaskDocument)
+    assert isinstance(output1, ForceFieldStructureTaskDocument)
     if relax_cell:
         assert output1.output.energy == approx(-44.407, rel=1e-3)
         assert output1.output.n_steps == 5
diff --git a/tests/test_data/molecules/water.xyz b/tests/test_data/molecules/water.xyz
new file mode 100644
index 000000000..c067ca4f1
--- /dev/null
+++ b/tests/test_data/molecules/water.xyz
@@ -0,0 +1,5 @@
+3
+Water molecule
+O          0.00000        0.00000        0.11779
+H          0.00000        0.75545       -0.47116
+H          0.00000       -0.75545       -0.47116