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Mm Summary Analysis

Extract structure-summary analyzer tables from geometry summary bundles.

This module converts parsed geometry-summary records into typed, sortable tabular outputs used in force-field analysis workflows. It is bounded to summary extraction and does not perform additional structural computations.

For example, if you use ReaxFF standalone for force field optimization, the geometry summary file is fort.74.

Usage context

  • Structure QA: Review minima, iteration counts, and summary diagnostics.
  • Training artifacts: Inspect geometry-summary data used in fitting cycles.
  • Report pipelines: Export structure-summary tables for post-processing.

Request: MMSummaryRequest

Request payload for structure-summary extraction.

This request configures the structure-summary analyzer task. The task currently exposes no request-time filters and always returns the full normalized structure-summary table for the loaded geometry bundle.

Fields

Field Type Default Help Choices

Examples

request = StructureSummaryRequest()

The request asks for the full available structure-summary table.

Task: MMSummaryTask

Return structure-summary data.

Suggest table and plot views for structure-summary results.

Chooses a table view by default and adds a simple line/scatter-style plot when suitable x/y fields are present in serialized rows.

Works on Analyzer task output for structure_summary_data.

Parameters

Name Type Description
_result MMSummaryResult Typed analyzer result instance (unused for current selection logic).
payload dict[str, Any] Serialized analyzer payload expected to include a table key.

Returns

Type Description
list[PresentationSpec] Recommended presentation specs for UI renderers.

Examples

specs = StructureSummaryTask.recommended_presentations(
    _result,
    {"table": [{"identifier": "bulk_0", "Emin": -243.1}]},
)

The returned list includes at least a table view and may include one plot.

Method: run(data: EnergyMinimizationSummaryData, request: MMSummaryRequest, reporter=None)

Execute structure-summary extraction for the provided geometry data.

Builds a normalized DataFrame from parsed geometry summary fields and wraps it in a typed analyzer result object.

Works on EnergyMinimizationSummaryData parsed from geometry summary artifacts.

Parameters

Name Type Description
data EnergyMinimizationSummaryData Parsed geometry summary model with identifiers and optional metrics.
request MMSummaryRequest Analyzer request configuration.
reporter Any, optional Progress reporter accepted by analyzer tasks; unused here.

Returns

Type Description
MMSummaryResult Result containing the normalized structure-summary table.

Examples

result = StructureSummaryTask().run(data, StructureSummaryRequest())
table = result.table

table contains one row per structure identifier.

Result: MMSummaryResult

Result payload containing normalized structure-summary records.

The analyzer returns one tabular view over parsed geometry summary entries, preserving identifiers and thermodynamic descriptors used downstream in force-field reporting workflows.

Fields

Field Type Default Help Choices
table pd.DataFrame
request MMSummaryRequest

Examples

row = {
    "identifier": "bulk_0",
    "Emin": -243.1,
    "iteration": 90,
    "enthalpy": -12.8,
    "volume": 11.2,
    "density": 2.45,
}

The sample row represents one structure with energy and state descriptors.