Trainset Heatfo Engine Utility

Materials Project heat-of-formation trainset generation utilities.

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: HeatFoReferenceSpec

Represent HeatFoReferenceSpec.

Public class used by ReaxFF generator components.

Fields

iden : str Dataclass field. atoms_per_structure : int Dataclass field.

Class: MaterialsProjectHeatFoSpec

Represent MaterialsProjectHeatFoSpec.

Public class used by ReaxFF generator components.

Fields

out_dir : str | Path Dataclass field. elements : List[str] Dataclass field. material_ids : Optional[List[str]] Dataclass field. references_by_element : Dict[str, HeatFoReferenceSpec] Dataclass field. exact_element_count : bool Dataclass field. api_key : Optional[str] Dataclass field. max_materials : Optional[int] Dataclass field. crystallographic_setting_conversion : str Dataclass field. weight : float Dataclass field. trainset_filename : str Dataclass field. concatenated_geo_filename : str Dataclass field. verbose : bool Dataclass field.

Class: MaterialsProjectHeatFoResult

Represent MaterialsProjectHeatFoResult.

Public class used by ReaxFF generator components.

Fields

out_dir : Path Dataclass field. trainset_path : Path Dataclass field. concatenated_geo_path : Path Dataclass field. sources_dir : Path Dataclass field. generated_count : int Dataclass field. identifiers : List[str] Dataclass field.

Class: HeatFoTrainsetRunResult

Represent HeatFoTrainsetRunResult.

Public class used by ReaxFF generator components.

Fields

result : MaterialsProjectHeatFoResult Dataclass field. metadata : Dict[str, Any] Dataclass field.

Function: gen_heatfo_trainset

Gen heatfo trainset.

Parameters:

Name	Type	Description	Default
out_dir	str | Path	Keyword-only parameter.	required
source	str	Keyword-only parameter.	'mp'
input_mode	str	Keyword-only parameter.	'batch'
yaml_path	str | Path | None	Keyword-only parameter.	None
mat_id	str | None	Keyword-only parameter.	None
elements	str | None	Keyword-only parameter.	None
references	str | None	Keyword-only parameter.	None
element_count_scope	str	Keyword-only parameter.	'exact'
max_materials	int | None	Keyword-only parameter.	None
crystallographic_setting_conversion	str	Keyword-only parameter.	'to-primitive'
weight	float	Keyword-only parameter.	1.0
trainset_file	str	Keyword-only parameter.	'trainset_heatfo.in'
geo_file	str	Keyword-only parameter.	'geo'
api_key	str | None	Keyword-only parameter.	None
verbose	bool	Keyword-only parameter.	False

Returns:

Type	Description
HeatFoTrainsetRunResult	Return value.

Examples:

# Example
gen_heatfo_trainset(...)