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Trainset Mp Engine Utility

Materials Project helpers for trainset generation.

Usage context

  • Template generation: Produce canonical text payloads for ReaxFF artifacts.
  • File writing: Persist generated outputs to disk with stable formatting.
  • Workflow integration: Support higher-level ReaxKit workflow commands.

Class: MaterialsProjectTrainsetSpec

Represent MaterialsProjectTrainsetSpec.

Public class used by ReaxFF generator components.

Fields

mp_id : str Dataclass field. out_yaml : str | Path Dataclass field. structure_dir : Optional[str | Path] Dataclass field. bulk_mode : BulkModulusMode Dataclass field. crystallographic_setting_conversion : CrystallographicSettingConversion Dataclass field. api_key : Optional[str] Dataclass field. verbose : bool Dataclass field.

Class: MaterialsProjectHeatFoDocs

Represent MaterialsProjectHeatFoDocs.

Public class used by ReaxFF generator components.

Fields

docs : list[object] Dataclass field. elements : list[str] Dataclass field.