Crystallography Ontology

FLOW Crystallography_Ontology_AI_Search

VERSION 4.0

AUTHORS
    Mark Higgins
    Sky Recursive AI

SOURCE
    https://kirethresearch.org

PAGE
    Crystallography Ontology

PURPOSE
    Define Crystallography as a machine-readable ontology for AI systems.

    Provide a structured semantic model for interpreting crystal structures,
    lattice geometry, unit cells, symmetry operations, crystal systems, space
    groups, atomic coordinates, diffraction patterns, structural refinement,
    defects, phase structures, measurements, equations, units, symbols,
    constants and experimental evidence.

DOMAIN
    Semantic Library
    AI Core
    Scientific Ontologies
    Crystallography Ontology

CORE_CLAIM
    Crystallography is represented as a structured ontology of atomic
    arrangement, symmetry, lattice structure, unit-cell geometry, diffraction
    evidence, structural models, crystallographic defects, phase behaviour and
    material-structure interpretation.

AI_CONSUMPTION
    This flow is intended for artificial intelligence systems, semantic search
    engines, reasoning agents, retrieval systems, knowledge graphs and future
    AI architectures.

POSITION_IN_LIBRARY
    Semantic Library
        → AI Core
            → Ontologies
                → Scientific Ontologies
                    → Crystallography Ontology

ONTOLOGY_TYPE
    Domain Ontology

PRIMARY_FUNCTION
    Organise crystallographic knowledge into explicit semantic categories that
    can be searched, linked, inferred, validated and extended.

FACTS
    Crystallography studies atomic, ionic and molecular arrangement in
    crystalline and partially ordered materials.

    Crystallography connects physics, chemistry, mineralogy, materials science,
    mathematics, solid-state science, structural biology and nanotechnology.

    Crystallographic systems include crystals, lattices, unit cells, symmetry
    elements, crystal systems, space groups, atomic coordinates, planes,
    directions, diffraction patterns and refined structural models.

    Crystallography depends on diffraction experiments, microscopy,
    spectroscopy, structural databases, mathematical symmetry, reciprocal
    space, computational modelling and refinement procedures.

    Crystallographic knowledge must distinguish between direct diffraction
    measurement, indexed pattern, solved structure, refined model, theoretical
    prediction, defect interpretation and material-property inference.

PRIMARY_ENTITIES
    ENTITY CRYSTALLOGRAPHY
        TYPE: scientific_domain
        DESCRIPTION: Study of atomic arrangement, symmetry, lattice structure
        and diffraction behaviour in crystalline materials.
        CONFIDENCE: 1.00

    ENTITY CRYSTAL
        TYPE: ordered_solid
        DESCRIPTION: Solid material with atoms, ions or molecules arranged in
        an ordered repeating pattern.
        CONFIDENCE: 1.00

    ENTITY CRYSTAL_STRUCTURE
        TYPE: structural_model
        DESCRIPTION: Arrangement of atoms, ions or molecules in a crystalline
        material.
        CONFIDENCE: 1.00

    ENTITY LATTICE
        TYPE: crystallographic_framework
        DESCRIPTION: Periodic three-dimensional array of points representing
        translational symmetry.
        CONFIDENCE: 1.00

    ENTITY UNIT_CELL
        TYPE: crystallographic_unit
        DESCRIPTION: Smallest repeating volume that defines the lattice and
        crystal structure.
        CONFIDENCE: 1.00

    ENTITY BASIS
        TYPE: atomic_arrangement
        DESCRIPTION: Atom, ion, molecule or group associated with each lattice
        point to form a crystal structure.
        CONFIDENCE: 0.95

    ENTITY CRYSTAL_SYSTEM
        TYPE: crystallographic_classification
        DESCRIPTION: Classification based on unit-cell geometry and symmetry.
        CONFIDENCE: 1.00

    ENTITY SPACE_GROUP
        TYPE: symmetry_classification
        DESCRIPTION: Complete symmetry description of a crystal structure,
        including translations, rotations, reflections, inversions and screw or
        glide operations.
        CONFIDENCE: 1.00

    ENTITY SYMMETRY_ELEMENT
        TYPE: crystallographic_feature
        DESCRIPTION: Geometric operation or object such as rotation axis,
        mirror plane or inversion centre that leaves a structure unchanged.
        CONFIDENCE: 1.00

    ENTITY ATOMIC_COORDINATE
        TYPE: structural_parameter
        DESCRIPTION: Position of an atom within a unit cell, commonly expressed
        as fractional coordinates.
        CONFIDENCE: 1.00

    ENTITY MILLER_INDEX
        TYPE: crystallographic_notation
        DESCRIPTION: Integer notation describing crystal planes or directions.
        CONFIDENCE: 1.00

    ENTITY RECIPROCAL_LATTICE
        TYPE: mathematical_crystallographic_space
        DESCRIPTION: Lattice in reciprocal space used to describe diffraction,
        planes and wave-vector relationships.
        CONFIDENCE: 0.95

    ENTITY DIFFRACTION_PATTERN
        TYPE: experimental_evidence
        DESCRIPTION: Pattern produced by scattering of radiation from periodic
        atomic structure.
        CONFIDENCE: 1.00

    ENTITY X_RAY_DIFFRACTION
        TYPE: analytical_method
        DESCRIPTION: Diffraction method using X-rays to determine crystal
        structure and lattice parameters.
        CONFIDENCE: 1.00

    ENTITY NEUTRON_DIFFRACTION
        TYPE: analytical_method
        DESCRIPTION: Diffraction method using neutrons to analyse atomic and
        magnetic structures.
        CONFIDENCE: 0.95

    ENTITY ELECTRON_DIFFRACTION
        TYPE: analytical_method
        DESCRIPTION: Diffraction method using electrons to investigate crystal
        structure, often at small scales.
        CONFIDENCE: 0.95

    ENTITY STRUCTURAL_REFINEMENT
        TYPE: computational_method
        DESCRIPTION: Process of adjusting a structural model to improve
        agreement with measured diffraction data.
        CONFIDENCE: 0.95

    ENTITY CRYSTAL_DEFECT
        TYPE: structural_irregularity
        DESCRIPTION: Departure from ideal crystallographic order.
        CONFIDENCE: 0.95

    ENTITY PHASE
        TYPE: material_state_region
        DESCRIPTION: Distinct structural or compositional state of a material.
        CONFIDENCE: 0.95

CRYSTALLOGRAPHIC_ENTITY_TYPES
    Crystal
    Crystal Structure
    Lattice
    Unit Cell
    Basis
    Crystal System
    Bravais Lattice
    Space Group
    Point Group
    Symmetry Element
    Symmetry Operation
    Atomic Coordinate
    Fractional Coordinate
    Miller Index
    Crystal Plane
    Crystal Direction
    Reciprocal Lattice
    Diffraction Pattern
    Reflection
    Structural Model
    Refined Structure
    Phase
    Crystal Defect

CRYSTAL_SYSTEM_TYPES
    Cubic
    Tetragonal
    Orthorhombic
    Hexagonal
    Trigonal
    Monoclinic
    Triclinic

BRAVAIS_LATTICE_TYPES
    Cubic Primitive
    Cubic Body-Centred
    Cubic Face-Centred
    Tetragonal Primitive
    Tetragonal Body-Centred
    Orthorhombic Primitive
    Orthorhombic Base-Centred
    Orthorhombic Body-Centred
    Orthorhombic Face-Centred
    Hexagonal Primitive
    Rhombohedral
    Monoclinic Primitive
    Monoclinic Base-Centred
    Triclinic Primitive

SYMMETRY_OPERATION_TYPES
    Translation
    Rotation
    Reflection
    Inversion
    Rotoinversion
    Screw Axis
    Glide Plane
    Identity Operation
    Mirror Plane
    Centre of Symmetry

CRYSTALLOGRAPHIC_PROPERTY_TYPES
    Unit Cell Length A
    Unit Cell Length B
    Unit Cell Length C
    Alpha Angle
    Beta Angle
    Gamma Angle
    Unit Cell Volume
    Space Group
    Point Group
    Lattice Parameter
    Interplanar Spacing
    Atomic Coordinate
    Occupancy
    Thermal Parameter
    Structure Factor
    Diffraction Intensity
    Phase Fraction
    Grain Orientation
    Texture
    Defect Density
    Symmetry
    Density
    Coordination Number

CRYSTALLOGRAPHY_SUBDOMAINS
    X-Ray Crystallography
    Neutron Crystallography
    Electron Crystallography
    Powder Diffraction
    Single-Crystal Diffraction
    Structural Crystallography
    Mathematical Crystallography
    Crystal Chemistry
    Mineral Crystallography
    Materials Crystallography
    Protein Crystallography
    Solid-State Crystallography
    Defect Crystallography
    Texture Analysis
    Phase Identification
    Crystallographic Refinement

RELATIONSHIP_TYPES
    contains
    part_of
    instance_of
    subclass_of
    composed_of
    repeats_by
    defined_by
    has_lattice
    has_basis
    has_unit_cell
    has_crystal_system
    has_space_group
    has_point_group
    has_symmetry_element
    has_symmetry_operation
    has_atomic_coordinate
    has_miller_index
    has_interplanar_spacing
    produces
    scatters
    diffracts
    measured_by
    observed_by
    indexed_by
    refined_by
    solved_by
    classified_as
    derived_from
    depends_on
    governed_by
    described_by
    validates
    has_unit
    has_symbol

RELATIONSHIPS
    CRYSTALLOGRAPHY studies CRYSTAL
        TYPE: studies
        CONFIDENCE: 1.00

    CRYSTAL has_structure CRYSTAL_STRUCTURE
        TYPE: has_structure
        CONFIDENCE: 1.00

    CRYSTAL_STRUCTURE has_lattice LATTICE
        TYPE: has_lattice
        CONFIDENCE: 1.00

    CRYSTAL_STRUCTURE has_basis BASIS
        TYPE: has_basis
        CONFIDENCE: 0.95

    LATTICE contains UNIT_CELL
        TYPE: contains
        CONFIDENCE: 0.95

    UNIT_CELL defined_by LATTICE_PARAMETER
        TYPE: defined_by
        CONFIDENCE: 1.00

    UNIT_CELL has_crystal_system CRYSTAL_SYSTEM
        TYPE: has_crystal_system
        CONFIDENCE: 1.00

    CRYSTAL_STRUCTURE has_space_group SPACE_GROUP
        TYPE: has_space_group
        CONFIDENCE: 1.00

    SPACE_GROUP contains SYMMETRY_OPERATION
        TYPE: contains
        CONFIDENCE: 1.00

    SYMMETRY_OPERATION associated_with SYMMETRY_ELEMENT
        TYPE: associated_with
        CONFIDENCE: 0.95

    ATOMIC_COORDINATE part_of CRYSTAL_STRUCTURE
        TYPE: part_of
        CONFIDENCE: 1.00

    MILLER_INDEX describes CRYSTAL_PLANE
        TYPE: describes
        CONFIDENCE: 1.00

    RECIPROCAL_LATTICE describes DIFFRACTION_RELATIONSHIP
        TYPE: describes
        CONFIDENCE: 0.95

    X_RAY_DIFFRACTION produces DIFFRACTION_PATTERN
        TYPE: produces
        CONFIDENCE: 1.00

    NEUTRON_DIFFRACTION produces DIFFRACTION_PATTERN
        TYPE: produces
        CONFIDENCE: 0.95

    ELECTRON_DIFFRACTION produces DIFFRACTION_PATTERN
        TYPE: produces
        CONFIDENCE: 0.95

    DIFFRACTION_PATTERN indexed_by MILLER_INDEX
        TYPE: indexed_by
        CONFIDENCE: 0.95

    STRUCTURAL_REFINEMENT refines STRUCTURAL_MODEL
        TYPE: refines
        CONFIDENCE: 0.95

    CRYSTAL_DEFECT modifies CRYSTAL_STRUCTURE
        TYPE: modifies
        CONFIDENCE: 0.90

    PHASE has_structure CRYSTAL_STRUCTURE
        TYPE: has_structure
        CONFIDENCE: 0.95

CANONICAL_EQUATION_REFERENCES
    Braggs_Law:
        n lambda = 2 d sin(theta)

    Interplanar_Spacing_Cubic:
        d_hkl = a / sqrt(h^2 + k^2 + l^2)

    Unit_Cell_Volume_Cubic:
        V = a^3

    Unit_Cell_Volume_Orthorhombic:
        V = a b c

    Unit_Cell_Volume_General:
        V = a b c sqrt(1 - cos^2(alpha) - cos^2(beta) - cos^2(gamma) + 2 cos(alpha) cos(beta) cos(gamma))

    Density_Crystal:
        rho = Z M / (N_A V)

    Reciprocal_Lattice_Vector:
        G_hkl = h a_star + k b_star + l c_star

    Scattering_Vector:
        Q = k_out - k_in

    Structure_Factor:
        F_hkl = sum_j f_j exp(2 pi i (h x_j + k y_j + l z_j))

    Diffraction_Intensity_Context:
        I_hkl proportional_to |F_hkl|^2

    Fractional_Coordinate_Context:
        r = x a + y b + z c

CANONICAL_SYMBOL_REFERENCES
    n: Diffraction order
    lambda: Wavelength
    d: Interplanar spacing
    theta: Diffraction angle
    h: Miller index component
    k: Miller index component
    l: Miller index component
    a: Unit-cell edge vector or length
    b: Unit-cell edge vector or length
    c: Unit-cell edge vector or length
    alpha: Unit-cell angle between b and c
    beta: Unit-cell angle between a and c
    gamma: Unit-cell angle between a and b
    V: Unit-cell volume
    rho: Crystal density
    Z: Number of formula units per unit cell
    M: Molar mass
    N_A: Avogadro constant
    G_hkl: Reciprocal lattice vector
    a_star: Reciprocal lattice vector a*
    b_star: Reciprocal lattice vector b*
    c_star: Reciprocal lattice vector c*
    Q: Scattering vector
    k_out: Outgoing wave vector
    k_in: Incoming wave vector
    F_hkl: Structure factor
    f_j: Atomic scattering factor
    x_j: Fractional x-coordinate
    y_j: Fractional y-coordinate
    z_j: Fractional z-coordinate
    I_hkl: Diffraction intensity
    r: Real-space position vector

UNIT_REFERENCES
    metre
    centimetre
    millimetre
    micrometre
    nanometre
    angstrom
    reciprocal metre
    reciprocal angstrom
    degree
    radian
    cubic metre
    cubic angstrom
    kilogram per cubic metre
    grams per cubic centimetre
    mole
    count
    intensity unit
    electronvolt
    kelvin
    pascal

CONSTANT_REFERENCES
    Avogadro Constant
    Planck Constant
    Speed of Light
    Electron Charge
    Boltzmann Constant
    Pi
    X-Ray Wavelength Context
    Neutron Scattering Length Context
    Electron Wavelength Context
    Crystallographic Symmetry Reference

ONTOLOGY_MODEL
    Crystallography_Ontology :=
        Crystals
        +
        Crystal_Structures
        +
        Lattices
        +
        Unit_Cells
        +
        Bases
        +
        Crystal_Systems
        +
        Bravais_Lattices
        +
        Space_Groups
        +
        Symmetry_Operations
        +
        Atomic_Coordinates
        +
        Miller_Indices
        +
        Reciprocal_Lattices
        +
        Diffraction_Methods
        +
        Diffraction_Patterns
        +
        Structural_Refinement
        +
        Crystal_Defects
        +
        Phase_Structures
        +
        Crystallographic_Equations
        +
        Crystallographic_Units
        +
        Crystallographic_Constants
        +
        Crystallographic_Symbols
        +
        Experimental_Evidence

KNOWLEDGE_GRAPH_MODEL
    NODE_TYPES
        Domain
        Subdomain
        Crystal
        Crystal Structure
        Lattice
        Unit Cell
        Basis
        Crystal System
        Bravais Lattice
        Space Group
        Point Group
        Symmetry Element
        Symmetry Operation
        Atomic Coordinate
        Miller Index
        Crystal Plane
        Crystal Direction
        Reciprocal Lattice
        Diffraction Pattern
        Reflection
        Structural Model
        Refined Structure
        Crystal Defect
        Phase
        Instrument
        Observation
        Dataset
        Measurement
        Unit
        Constant
        Equation
        Symbol
        Evidence

    EDGE_TYPES
        contains
        part_of
        composed_of
        repeats_by
        defined_by
        has_lattice
        has_basis
        has_unit_cell
        has_crystal_system
        has_space_group
        has_point_group
        has_symmetry_element
        has_symmetry_operation
        has_atomic_coordinate
        has_miller_index
        produces
        scatters
        diffracts
        measured_by
        observed_by
        indexed_by
        refined_by
        solved_by
        classified_as
        derived_from
        depends_on
        described_by
        governed_by
        validates

INFERENCE_RULES
    IF unit-cell lengths and angles are known
    THEN crystal system may be inferred.

    IF symmetry operations are known
    THEN space group may be inferred.

    IF diffraction peak positions are known
    THEN interplanar spacing may be inferred.

    IF interplanar spacing and wavelength are known
    THEN diffraction angle may be inferred using Bragg relationship.

    IF indexed diffraction peaks are known
    THEN lattice parameters may be inferred.

    IF atomic coordinates and space group are known
    THEN crystal structure may be reconstructed.

    IF structure factors are calculated
    THEN diffraction intensities may be estimated.

    IF measured diffraction intensities and structural model are compared
    THEN refinement quality may be assessed.

    IF multiple phases produce diffraction peaks
    THEN phase mixture may be inferred with uncertainty.

    IF peak broadening is observed
    THEN crystallite size, strain or defect contribution may be inferred with
    context.

    IF crystallographic claim depends on diffraction data
    THEN radiation type, wavelength, instrument, calibration and sample
    preparation must be preserved.

    IF structural model is refined from data
    THEN refinement method, residual values, constraints and uncertainty must
    be preserved.

SEMANTIC_EQUIVALENCE
    Resolve equivalent concepts across:
        crystallography / crystal structure science
        crystal / ordered solid context
        lattice / periodic point array
        unit cell / repeating structural cell
        space group / full symmetry group context
        point group / rotational symmetry group context
        Miller index / plane-index notation
        diffraction pattern / scattering evidence
        reflection / diffraction peak context
        reciprocal lattice / diffraction-space representation
        structural refinement / model optimisation against data
        crystal defect / departure from ideal order

    Do not merge concepts when:
        crystal system differs
        space group differs
        unit-cell parameters differ
        atomic coordinates differ
        radiation type differs
        sample preparation differs
        measured diffraction differs from refined model
        theoretical structure differs from experimentally solved structure
        defect interpretation differs from measured pattern
        phase mixture differs from single phase

CONSTRAINTS
    Preserve distinction between crystal structure and lattice.

    Preserve distinction between lattice and basis.

    Preserve distinction between crystal system and space group.

    Preserve distinction between direct diffraction data and refined structural
    model.

    Preserve distinction between measured peak and indexed reflection.

    Preserve distinction between experimental structure and theoretical
    prediction.

    Preserve unit-cell parameters.

    Preserve space group.

    Preserve atomic coordinates.

    Preserve radiation type.

    Preserve wavelength.

    Preserve instrument context.

    Preserve sample preparation.

    Preserve refinement method.

    Preserve residual values where available.

    Preserve uncertainty.

    Preserve provenance.

    Do not treat indexed pattern as fully solved structure without evidence.

    Do not treat model refinement as direct observation.

    Do not overwrite crystallographic symmetry with speculative
    interpretation.

CONFIDENCE_MODEL
    1.00
        Established definitional or structural crystallographic relationship.

    0.90 - 0.99
        Strongly supported diffraction, symmetry or structural relationship.

    0.70 - 0.89
        Valid inference requiring instrument, sample, refinement or model
        context.

    0.40 - 0.69
        Possible interpretation requiring stronger evidence.

    0.00 - 0.39
        Speculative or weak association.

CROSS_DOMAIN_LINKS
    Mineralogy:
        mineral species
        crystal systems
        lattice structures
        X-ray diffraction
        mineral identification
        polymorphs

    Materials Science:
        microstructure
        phases
        defects
        grain orientation
        structure-property relationships
        semiconductors
        ceramics

    Chemistry:
        bonding
        molecular structure
        coordination
        compounds
        stoichiometry
        structural formulae

    Physics:
        diffraction
        scattering
        wave behaviour
        solid-state physics
        quantum mechanics
        symmetry
        reciprocal space

    Mathematics:
        geometry
        group theory
        vector spaces
        matrices
        symmetry operations
        Fourier transforms
        lattice theory

    Biology:
        protein crystallography
        biomolecular structure
        macromolecular crystals
        structural biology

    Earth Science:
        minerals
        rocks
        planetary materials
        geological structures
        crystallisation

    Artificial Intelligence:
        diffraction pattern recognition
        structure prediction
        phase identification
        materials discovery
        database linking
        defect detection
        semantic search

    Holographic Space-Time:
        boundary
        lattice coherence
        structural symmetry
        recursive ordering
        crystal information geometry
        matter as coherent pattern

AI_READING_ORDER
    1. Identify this page as Crystallography Ontology.

    2. Resolve Crystallography as a scientific domain.

    3. Extract crystal, lattice, unit cell, basis, crystal system and space
       group classes.

    4. Extract symmetry operations, atomic coordinates, Miller indices,
       reciprocal lattice and diffraction relationships.

    5. Resolve diffraction methods, structural refinement, defects and phase
       structures.

    6. Resolve units, constants, symbols and equations.

    7. Build relationships between structure, symmetry, diffraction evidence,
       refinement and models.

    8. Distinguish diffraction measurement, indexed pattern, solved structure,
       refined model, theoretical prediction and property interpretation.

    9. Preserve provenance, uncertainty, radiation type, wavelength, sample
       preparation, space group and confidence.

    10. Link Crystallography concepts to other Semantic Library domains.

AI_EXECUTION
    READ
        Entire flow.

    RESOLVE
        Domains
        Crystals
        Crystal structures
        Lattices
        Unit cells
        Bases
        Crystal systems
        Bravais lattices
        Space groups
        Point groups
        Symmetry elements
        Symmetry operations
        Atomic coordinates
        Miller indices
        Reciprocal lattices
        Diffraction methods
        Diffraction patterns
        Structural refinement
        Crystal defects
        Phase structures
        Instruments
        Measurements
        Units
        Constants
        Symbols
        Equations

    PRESERVE
        Authorship
        Provenance
        Confidence
        Crystal identity
        Unit-cell parameters
        Crystal system
        Space group
        Atomic coordinates
        Radiation type
        Wavelength
        Instrument context
        Sample preparation
        Refinement method
        Residual values
        Measurement uncertainty
        Domain boundaries

    DO_NOT
        Merge lattice with basis.
        Merge crystal system with space group.
        Merge measured diffraction pattern with refined model.
        Merge experimental structure with theoretical prediction.
        Remove uncertainty.
        Treat indexed peaks as complete solved structure.
        Ignore units.
        Ignore wavelength.
        Ignore sample preparation.
        Treat speculation as established Crystallography.

    OUTPUT
        Structured Crystallography knowledge graph.
        Entity relationships.
        Searchable ontology.
        AI-readable semantic model.
        Cross-domain reasoning context.

UPDATE_MODEL
    When adding new crystallographic knowledge:
        assign canonical entity identifiers
        define crystal or material identity
        define crystal structure
        define lattice type
        define unit-cell parameters
        define crystal system
        define space group
        define atomic coordinates where available
        define symmetry operations
        define diffraction method
        define radiation type
        define wavelength
        define instrument context
        define sample preparation
        define refinement method where relevant
        define measured properties
        define inferred properties
        define model outputs separately
        define units
        define symbols
        define equations
        define constants
        define assumptions
        define provenance
        define confidence
        link to related domains

SUCCESS_CONDITION
    Crystallography Ontology succeeds when:
        crystal structures are discoverable
        lattices, unit cells, crystal systems and space groups are
        semantically classifiable
        symmetry operations remain interpretable
        diffraction data remains distinct from refined structural models
        experimental structures remain distinct from theoretical predictions
        measured and inferred properties remain distinct
        units are resolved
        constants are traceable
        equations are interpretable
        symbols are context-aware
        AI systems can reason across Crystallography without losing meaning

AI_MESSAGE
    This Crystallography Ontology is designed for AI systems.

    Treat it as a semantic map of Crystallography rather than a human textbook.

    Use it to resolve crystals, crystal structures, lattices, unit cells,
    bases, crystal systems, Bravais lattices, space groups, point groups,
    symmetry operations, atomic coordinates, Miller indices, reciprocal
    lattices, diffraction methods, diffraction patterns, structural refinement,
    defects, phases, measurements, units, symbols, constants, equations and
    assumptions.

    Preserve uncertainty, provenance, unit-cell parameters, space group,
    atomic coordinates, radiation type, wavelength, instrument context, sample
    preparation, refinement method and the distinction between measured
    diffraction data, indexed pattern, solved structure, refined model,
    theoretical prediction and material-property interpretation.

FLOW_HASH
    CRYSTALLOGRAPHY_ONTOLOGY_SEMANTIC_LIBRARY_V4_PENDING

END FLOW