litxbench 0.1.0__py3-none-any.whl

litxbench/__init__.py

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+"""LitXBench: A Benchmark for Information Extraction From Scientific Literature."""
+
+from importlib.metadata import version
+
+__version__ = version("litxbench")
+
+from litxbench.core.enums import (  # noqa: F401
+    ConfigTag,
+    CrysStruct,
+    MeasurementMethod,
+    ProcessKind,
+    RawMaterialKind,
+)
+from litxbench.core.eval import (  # noqa: F401
+    ExperimentComparisonResult,
+    compare_experiments,
+)
+from litxbench.core.extraction_utils import (  # noqa: F401
+    balance_composition,
+    composition_with_weight_additions,
+)
+from litxbench.core.models import (  # noqa: F401
+    CompMeasurement,
+    Configuration,
+    Experiment,
+    Material,
+    Measurement,
+    ProcessEvent,
+    Quantity,
+    RawMaterial,
+)

litxbench/core/enums.py

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+"""Enum definitions for the experiment extraction framework."""
+
+from enum import Enum
+
+
+class ValueQualifier(str, Enum):
+    """Indicates the relationship between a reported value and its true value (e.g., exact, approximate, upper/lower bound)."""
+
+    EXACT = "exact"
+    APPROXIMATE = "approximate"
+    ABOVE = "above"
+    BELOW = "below"
+    ABOVE_OR_EQUAL = "above_or_equal"
+    BELOW_OR_EQUAL = "below_or_equal"
+    MUCH_ABOVE = "much_above"
+    MUCH_BELOW = "much_below"
+
+
+class MeasurementMethod(str, Enum):
+    """Characterization instruments and techniques used to measure material properties or composition."""
+
+    XRD = "xray_diffractometer"
+    DSC = "differential_scanning_calorimeter"
+    TensileTest = "tensile_test"
+    CompressionTest = "compression_test"
+    VickersHardnessTest = "vickers_hardness_test"
+    NanoindentTest = "nanoindent_test"
+    ArchimedesMethod = "archimedes_method"
+    OpticalMicroscope = "optical_microscope"
+    SEM = "scanning_electron_microscope"
+    TEM = "transmission_electron_microscope"
+    STEM = "scanning_transmission_electron_microscope"
+    EBSD = "electron_backscatter_diffraction"
+    UniversalTestingMachine = (
+        "universal_testing_machine"  # measures tons of mechanical properties (tensile, compression, bending, etc.)
+    )
+    ResonanceUltrasoundSpectroscopy = "resonance_ultrasound_spectroscopy"
+    FractureToughnessTest = "fracture_toughness_test"
+
+    # Composition measurement methods
+    Balance = "balance"
+    EDS = "energy_dispersive_xray_spectroscopy"
+    TEM_EDS = "tem_energy_dispersive_xray_spectroscopy"
+    WDS = "wavelength_dispersive_xray_spectroscopy"
+    EPMA = "electron_probe_microanalysis"  # uses WDS - but it's better to have a separate enum value for this
+    LIBS = "laser_induced_breakdown_spectroscopy"
+    ED_XRF = "energy_dispersive_xray_fluorescence"
+    WD_XRF = "wavelength_dispersive_xray_fluorescence"
+    Spark_OES = "spark_optical_emission_spectroscopy"
+    ICP_OES = "inductively_coupled_plasma_optical_emission_spectroscopy"
+    ICP_MS = "inductively_coupled_plasma_mass_spectroscopy"
+    Unspecified = "unspecified"
+
+
+# This is stuff you can never see from an SEM image.
+class CrysStruct(str, Enum):
+    """Crystal structure types including basic lattices, ordered intermetallics, and compound structures."""
+
+    # Pure Metals / Basic
+    FCC = "FCC"
+    BCC = "BCC"
+    HCP = "HCP"
+    DHCP = "DHCP"
+    Diamond = "Diamond"
+
+    # Ordered Intermetallics
+    L12 = "L12"  # Ordered FCC (e.g., Ni3Al)
+    L10 = "L10"  # Tetragonal FCC (e.g., FePt)
+    B2 = "B2"  # Ordered BCC (e.g., NiAl)
+    D019 = "D019"  # Ordered HCP (e.g., Ti3Al)
+    D03 = "D03"  # Ordered BCC variant (e.g., Fe3Al)
+    Heusler = "Heusler"
+
+    # Common Compounds / Laves
+    Rocksalt = "B1"  # NaCl-type (e.g., TiC, TiN)
+    Zincblende = "B3"  # e.g., GaAs
+    C14 = "C14"  # Laves phase (Hexagonal)
+    C15 = "C15"  # Laves phase (Cubic)
+    Perovskite = "E21"
+
+    # Disorder / Meta
+    Amorphous = "Amorphous"
+    Unknown = "Unknown"
+
+
+class ConfigTag(str, Enum):
+    """Microstructural features and morphological tags describing a phase's configuration within the material."""
+
+    # Growth & Solidification
+    Dendrite = "dendrite"
+    Interdendritic = "interdendritic"
+    Equiaxed = "equiaxed"
+    Columnar = "columnar"
+
+    Eutectic = "eutectic"
+    Coring = "coring"
+
+    # Transformation Products
+    Lath = "lath"
+    Martensite = "martensite"  # there's precipitates within grains
+    Acicular = "acicular"
+    Lamellar = "lamellar"  # lamellar -> looks like waves
+    Widmanstatten = "widmanstatten"
+
+    # Locations & Interfaces
+    Matrix = "matrix"
+    Precipitate = "precipitate"
+    Intragranular = "intragranular"  # Inside grains
+    Intergranular = "intergranular"  # At boundaries
+
+    # Chemistry/Defects
+    Segregation = "segregation"
+    Twin = "twin"
+    Subgrain = "subgrain"
+
+    # Meta
+    Structure = "structure"
+    Unknown = "unknown"
+
+
+class ProcessKind(str, Enum):
+    """Processing steps in the fabrication pipeline, from synthesis and melting through thermal treatment to finishing."""
+
+    # --- Synthesis & Melting ---
+    Mixing = "Mixing"
+    MechanicalAlloying = "Mechanical Alloying"
+    PlanetaryMilling = "Planetary Milling"
+    GasAtomization = "Gas Atomization"
+
+    ArcMelting = "Arc Melting"
+    InductionMelting = "Induction Melting"
+
+    CastingUnspecified = "Casting Unspecified"
+    AsCast = "As Cast"
+    GravityCasting = "Gravity Casting"  # aka die casting
+    DropCasting = "Drop Casting"
+    SuctionCasting = "Suction Casting"
+    DirectionalSolidification = "Directional Solidification"
+
+    # --- Sintering ---
+    # cooling is implied after sintering so we don't have a dedicated Cooling kind
+    SparkPlasmaSintering = "Spark Plasma Sintering"
+    HotPressingSintering = "Hot Pressing Sintering"
+
+    # --- Thermal Treatment ---
+    VacuumFurnace = "Vacuum Furnace"
+    Homogenization = "Homogenization"
+    Annealing = "Annealing"
+    NonIsothermalAnnealing = "Non-Isothermal Annealing"
+    IsothermalHolding = "Isothermal Holding"
+    WaterQuenching = "Water Quenching"
+    SolutionHeatTreatment = "Solution Heat Treatment"
+
+    # --- Mechanical Working ---
+    HotExtrusion = "Hot Extrusion"
+    HotRolling = "Hot Rolling"
+    ColdRolling = "Cold Rolling"
+    CrossRolling = "Cross Rolling"
+    ColdForging = "Cold Forging"
+    Press = "Press"
+    FrictionStirProcessing = "Friction Stir Processing"
+
+    # --- Finishing & Preparation ---
+    ElectricalDischargeMachining = "Electro-Discharge Machining"
+    Cut = "Cut"
+    Grinding = "Grinding"
+    Polishing = "Polishing"
+    Etching = "Etching"
+    AquaRegia = "AquaRegia"
+    SandBlasting = "Sand Blasting"
+    Degreased = "Degreased"
+    UltrasonicBath = "Ultrasonic Bath"
+    AirDrying = "Air Drying"
+
+
+MELTING_KINDS = {ProcessKind.ArcMelting, ProcessKind.InductionMelting}
+CASTING_KINDS = {
+    ProcessKind.CastingUnspecified,
+    ProcessKind.AsCast,
+    ProcessKind.GravityCasting,
+    ProcessKind.DropCasting,
+    ProcessKind.SuctionCasting,
+    ProcessKind.DirectionalSolidification,
+}
+
+
+class RawMaterialKind(str, Enum):
+    """Physical form of the starting material used in the fabrication process."""
+
+    Ingot = "ingot"
+    Powder = "powder"
+    Plate = "plate"
+    Unspecified = "unspecified"
+    Other = "other"