Add fix_symmetry: bool = False option to forcefield relax makers

src/atomate2/forcefields/jobs.py

@@ -81,6 +81,11 @@ class ForceFieldRelaxMaker(Maker):
         The name of the force field.
     relax_cell : bool = True
         Whether to allow the cell shape/volume to change during relaxation.
+    fix_symmetry : bool = False
+        Whether to fix the symmetry during relaxation.
+        Refines the symmetry of the initial structure.
+    symprec : float = 1e-2
+        Tolerance for symmetry finding in case of fix_symmetry.
     steps : int
         Maximum number of ionic steps allowed during relaxation.
     relax_kwargs : dict
@@ -96,6 +101,8 @@ class ForceFieldRelaxMaker(Maker):
     name: str = "Force field relax"
     force_field_name: str = f"{MLFF.Forcefield}"
     relax_cell: bool = True
+    fix_symmetry: bool = False
+    symprec: float = 1e-2
     steps: int = 500
     relax_kwargs: dict = field(default_factory=dict)
     optimizer_kwargs: dict = field(default_factory=dict)
@@ -126,7 +133,11 @@ def make(
 
         with revert_default_dtype():
             relaxer = Relaxer(
-                self._calculator(), relax_cell=self.relax_cell, **self.optimizer_kwargs
+                self._calculator(),
+                relax_cell=self.relax_cell,
+                fix_symmetry=self.fix_symmetry,
+                symprec=self.symprec,
+                **self.optimizer_kwargs,
             )
             result = relaxer.relax(structure, steps=self.steps, **self.relax_kwargs)
 
@@ -137,6 +148,8 @@ def make(
             self.steps,
             self.relax_kwargs,
             self.optimizer_kwargs,
+            self.fix_symmetry,
+            self.symprec,
             **self.task_document_kwargs,
         )
 
@@ -185,6 +198,11 @@ class CHGNetRelaxMaker(ForceFieldRelaxMaker):
         The name of the force field.
     relax_cell : bool = True
         Whether to allow the cell shape/volume to change during relaxation.
+    fix_symmetry : bool = False
+        Whether to fix the symmetry during relaxation.
+        Refines the symmetry of the initial structure.
+    symprec : float = 1e-2
+        Tolerance for symmetry finding in case of fix_symmetry.
     steps : int
         Maximum number of ionic steps allowed during relaxation.
     relax_kwargs : dict
@@ -198,6 +216,8 @@ class CHGNetRelaxMaker(ForceFieldRelaxMaker):
     name: str = f"{MLFF.CHGNet} relax"
     force_field_name: str = f"{MLFF.CHGNet}"
     relax_cell: bool = True
+    fix_symmetry: bool = False
+    symprec: float = 1e-2
     steps: int = 500
     relax_kwargs: dict = field(default_factory=dict)
     optimizer_kwargs: dict = field(default_factory=dict)
@@ -241,6 +261,11 @@ class M3GNetRelaxMaker(ForceFieldRelaxMaker):
         The name of the force field.
     relax_cell : bool = True
         Whether to allow the cell shape/volume to change during relaxation.
+    fix_symmetry : bool = False
+        Whether to fix the symmetry during relaxation.
+        Refines the symmetry of the initial structure.
+    symprec : float = 1e-2
+        Tolerance for symmetry finding in case of fix_symmetry.
     steps : int
         Maximum number of ionic steps allowed during relaxation.
     relax_kwargs : dict
@@ -254,6 +279,8 @@ class M3GNetRelaxMaker(ForceFieldRelaxMaker):
     name: str = f"{MLFF.M3GNet} relax"
     force_field_name: str = f"{MLFF.M3GNet}"
     relax_cell: bool = True
+    fix_symmetry: bool = False
+    symprec: float = 1e-2
     steps: int = 500
     relax_kwargs: dict = field(default_factory=dict)
     optimizer_kwargs: dict = field(default_factory=dict)
@@ -276,6 +303,11 @@ class NequipRelaxMaker(ForceFieldRelaxMaker):
         The name of the force field.
     relax_cell : bool = True
         Whether to allow the cell shape/volume to change during relaxation.
+    fix_symmetry : bool = False
+        Whether to fix the symmetry during relaxation.
+        Refines the symmetry of the initial structure.
+    symprec : float = 1e-2
+        Tolerance for symmetry finding in case of fix_symmetry.
     steps : int
         Maximum number of ionic steps allowed during relaxation.
     relax_kwargs : dict
@@ -289,6 +321,8 @@ class NequipRelaxMaker(ForceFieldRelaxMaker):
     name: str = f"{MLFF.Nequip} relax"
     force_field_name: str = f"{MLFF.Nequip}"
     relax_cell: bool = True
+    fix_symmetry: bool = False
+    symprec: float = 1e-2
     steps: int = 500
     relax_kwargs: dict = field(default_factory=dict)
     optimizer_kwargs: dict = field(default_factory=dict)
@@ -351,6 +385,11 @@ class MACERelaxMaker(ForceFieldRelaxMaker):
         The name of the force field.
     relax_cell : bool = True
         Whether to allow the cell shape/volume to change during relaxation.
+    fix_symmetry : bool = False
+        Whether to fix the symmetry during relaxation.
+        Refines the symmetry of the initial structure.
+    symprec : float = 1e-2
+        Tolerance for symmetry finding in case of fix_symmetry.
     steps : int
         Maximum number of ionic steps allowed during relaxation.
     relax_kwargs : dict
@@ -372,6 +411,8 @@ class MACERelaxMaker(ForceFieldRelaxMaker):
     name: str = f"{MLFF.MACE} relax"
     force_field_name: str = f"{MLFF.MACE}"
     relax_cell: bool = True
+    fix_symmetry: bool = False
+    symprec: float = 1e-2
     steps: int = 500
     relax_kwargs: dict = field(default_factory=dict)
     optimizer_kwargs: dict = field(default_factory=dict)
@@ -419,6 +460,11 @@ class GAPRelaxMaker(ForceFieldRelaxMaker):
         The name of the force field.
     relax_cell : bool = True
         Whether to allow the cell shape/volume to change during relaxation.
+    fix_symmetry : bool = False
+        Whether to fix the symmetry during relaxation.
+        Refines the symmetry of the initial structure.
+    symprec : float = 1e-2
+        Tolerance for symmetry finding in case of fix_symmetry.
     steps : int
         Maximum number of ionic steps allowed during relaxation.
     relax_kwargs : dict
@@ -432,6 +478,8 @@ class GAPRelaxMaker(ForceFieldRelaxMaker):
     name: str = f"{MLFF.GAP} relax"
     force_field_name: str = f"{MLFF.GAP}"
     relax_cell: bool = True
+    fix_symmetry: bool = False
+    symprec: float = 1e-2
     steps: int = 500
     relax_kwargs: dict = field(default_factory=dict)
     optimizer_kwargs: dict = field(default_factory=dict)

src/atomate2/forcefields/schemas.py

@@ -55,6 +55,16 @@ class InputDoc(BaseModel):
         None,
         description="Whether cell lattice was allowed to change during relaxation.",
     )
+    fix_symmetry: bool = Field(
+        None,
+        description=(
+            "Whether to fix the symmetry of the structure during relaxation. "
+            "Refines the symmetry of the initial structure."
+        ),
+    )
+    symprec: float = Field(
+        None, description="Tolerance for symmetry finding in case of fix_symmetry."
+    )
     steps: int = Field(
         None, description="Maximum number of steps allowed during relaxation."
     )
@@ -151,6 +161,8 @@ def from_ase_compatible_result(
         steps: int,
         relax_kwargs: dict = None,
         optimizer_kwargs: dict = None,
+        fix_symmetry: bool = False,
+        symprec: float = 1e-2,
         ionic_step_data: tuple = ("energy", "forces", "magmoms", "stress", "structure"),
         store_trajectory: StoreTrajectoryOption = StoreTrajectoryOption.NO,
         **task_document_kwargs,
@@ -166,6 +178,10 @@ def from_ase_compatible_result(
             The outputted results from the task.
         relax_cell : bool
             Whether the cell shape/volume was allowed to change during the task.
+        fix_symmetry : bool
+            Whether to fix the symmetry of the structure during relaxation.
+        symprec : float
+            Tolerance for symmetry finding in case of fix_symmetry.
         steps : int
             Maximum number of ionic steps allowed during relaxation.
         relax_kwargs : dict
@@ -199,6 +215,8 @@ def from_ase_compatible_result(
         input_doc = InputDoc(
             structure=input_structure,
             relax_cell=relax_cell,
+            fix_symmetry=fix_symmetry,
+            symprec=symprec,
             steps=steps,
             relax_kwargs=relax_kwargs,
             optimizer_kwargs=optimizer_kwargs,

src/atomate2/forcefields/utils.py

@@ -23,6 +23,7 @@
 from ase.io import Trajectory as AseTrajectory
 from ase.optimize import BFGS, FIRE, LBFGS, BFGSLineSearch, LBFGSLineSearch, MDMin
 from ase.optimize.sciopt import SciPyFminBFGS, SciPyFminCG
+from ase.spacegroup.symmetrize import FixSymmetry
 from monty.json import MontyDecoder
 from monty.serialization import dumpfn
 from pymatgen.core.structure import Molecule, Structure
@@ -56,7 +57,6 @@
     from ase.filters import Filter
     from ase.optimize.optimize import Optimizer
 
-
 OPTIMIZERS = {
     "FIRE": FIRE,
     "BFGS": BFGS,
@@ -290,6 +290,8 @@ def __init__(
         calculator: Calculator,
         optimizer: Optimizer | str = "FIRE",
         relax_cell: bool = True,
+        fix_symmetry: bool = False,
+        symprec: float = 1e-2,
     ) -> None:
         """
         Initialize the Relaxer.
@@ -299,6 +301,8 @@ def __init__(
         calculator (ase Calculator): an ase calculator
         optimizer (str or ase Optimizer): the optimization algorithm.
         relax_cell (bool): if True, cell parameters will be optimized.
+        fix_symmetry (bool): if True, symmetry will be fixed during relaxation.
+        symprec (float): Tolerance for symmetry finding in case of fix_symmetry.
         """
         self.calculator = calculator
 
@@ -312,6 +316,8 @@ def __init__(
         self.opt_class: Optimizer = optimizer_obj
         self.relax_cell = relax_cell
         self.ase_adaptor = AseAtomsAdaptor()
+        self.fix_symmetry = fix_symmetry
+        self.symprec = symprec
 
     def relax(
         self,
@@ -350,6 +356,8 @@ def relax(
         """
         if isinstance(atoms, (Structure, Molecule)):
             atoms = self.ase_adaptor.get_atoms(atoms)
+        if self.fix_symmetry:
+            atoms.set_constraint(FixSymmetry(atoms, symprec=self.symprec))
         atoms.set_calculator(self.calculator)
         stream = sys.stdout if verbose else io.StringIO()
         with contextlib.redirect_stdout(stream):

tests/conftest.py

@@ -102,6 +102,11 @@ def sr_ti_o3_structure(test_dir):
     return Structure.from_file(test_dir / "structures" / "SrTiO3.cif")
 
 
+@pytest.fixture()
+def ba_ti_o3_structure(test_dir):
+    return Structure.from_file(test_dir / "structures" / "BaTiO3.cif")
+
+
 @pytest.fixture(autouse=True)
 def mock_jobflow_settings(memory_jobstore):
     """Mock the jobflow settings to use our specific jobstore (with data store)."""