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from emmet.core.mpid import MPID, MPculeID
from pydantic import Field, BaseModel
from typing import Optional
class FindStructure(BaseModel):
"""
Class defining find structure return data
"""
material_id: Optional[MPID] = Field(
None,
description="The ID of this material, used as a universal reference across property documents."
"This comes in the form: mp-******.",
)
normalized_rms_displacement: Optional[float] = Field(
None,
description="Volume normalized root-mean squared displacement between the structures",
)
max_distance_paired_sites: Optional[float] = Field(
None,
description="Maximum distance between paired sites.",
)
class FindMolecule(BaseModel):
"""
Class defining find molecule return data
"""
molecule_id: Optional[MPculeID] = Field(
None,
description="The ID of this molecule, used as a universal reference across property documents.",
)
rmsd: Optional[float] = Field(
None,
description="Root-mean-squared displacement of the molecule compared to a reference",
)
|
