{"schema_version":1,"experiment_id":"eoa_inverse_innovation_exp06_four_proposal_generalization60_20260803","cell_id":"representation_independent_interface_contract__chemistry_materials","arm":"COMPLETE_PROPOSAL_PORTFOLIO","candidate_id":"ordered-periodic-material-behavioral-contract","proposal_index":1,"version":0,"title":"Representation-Independent Contract for Ordered Periodic Material Structures","problem":"A computational materials workflow passes ordered periodic structures among file parsers, databases, simulation preprocessors, and analysis tools. Clients currently depend on concrete representations such as atom-array order, fractional-coordinate wrapping, lattice-vector orientation, primitive-versus-conventional cells, serializer field layout, or a particular canonicalization routine. Two representations of the same periodic decorated structure can therefore be assigned different identities or produce different downstream handling, while changing an internal parser or storage layout can break clients even when the intended physical structure is unchanged.","actors":["Computational materials researchers who prepare and compare structures","Maintainers of structure parsers, databases, and simulation adapters","Developers of downstream descriptor and analysis tools","Materials-data stewards responsible for identity and provenance"],"observable_state":"For a fixed ordered crystal, applying atom permutation, an origin shift, periodic coordinate wrapping, or an admissible lattice-basis transformation changes database keys, equality results, cached descriptor lookup, test snapshots, or downstream acceptance. Client code reads raw coordinate arrays or serializer fields, and nominally interchangeable structure implementations disagree on invalid occupancies, duplicate sites, units, ordering, or conversion errors.","consequence":"Representation changes require coordinated repairs across clients; physically equivalent inputs may be duplicated or compared inconsistently; and provenance becomes harder to interpret because it is unclear whether a changed result reflects a changed material state, an altered numerical method, or only a changed encoding.","affected_objective":"Preserve the declared physical meaning and traceable identity of an ordered periodic material state across parser, storage, and adapter substitutions while allowing internal representations to change.","intervention":"Define an immutable `OrderedPeriodicMaterial` contract whose abstract value is a periodic decorated point set in physical space with species, occupancies, units, declared numerical tolerance policy, and provenance references. Expose only operations such as validated construction, composition, equivalence testing, invariant physical summaries, explicit conversion, and serialization. State preconditions, typed errors, no-mutation-on-failure rules, and laws for atom permutation, origin translation, periodic wrapping, unit conversion, and admissible cell re-expression. Treat array layout, atom order, coordinate basis, caches, canonical labels, and file-specific fields as hidden. Require every parser or storage implementation to pass one black-box conformance suite before substitution; version any change to promised observables, and audit ordering, error text, serialization, timing, and debug access for accidental leakage. The initial contract is limited to fully specified ordered periodic structures; partial occupancy, disorder, trajectories, surfaces, and chemically inferred bonding are rejected with typed out-of-scope errors rather than silently approximated.","structural_mapping":[{"archetype_element":"Abstract component","domain_realization":"An immutable ordered periodic material value defined by its periodic decorated structure and declared metadata, not by a CIF, POSCAR, array, graph, or database row."},{"archetype_element":"Observable operations and state transitions","domain_realization":"Validated construction, physical-equivalence comparison, composition and invariant-summary queries, explicit unit conversion, and serialization; successful transformations return new values, while errors leave the source unchanged."},{"archetype_element":"Behavioral laws and invariants","domain_realization":"Positive finite cell measure, valid species and occupancies, declared units and tolerance policy, absence of prohibited duplicate periodic sites, and invariant abstract meaning under atom permutation, origin shift, periodic wrapping, and admissible cell re-expression."},{"archetype_element":"Hidden representation","domain_realization":"Atom-array order, fractional versus Cartesian storage, primitive or expanded internal cells, graph indexes, canonicalization algorithms, caches, serializer field order, and database schema."},{"archetype_element":"Error and side-effect boundary","domain_realization":"Invalid geometry, unsupported disorder, ambiguous units, or tolerance violations produce stable typed errors without partial mutation; only explicitly requested serialization may write output."},{"archetype_element":"Conformance oracle","domain_realization":"One implementation-parameterized black-box suite combining fixed fixtures, operation-sequence tests, and representation-changing metamorphic tests."},{"archetype_element":"Substitutability and evolution rule","domain_realization":"An implementation is eligible for a bounded trial only after satisfying the same public suite; changed promised behavior requires a contract-version change, while conforming internal changes do not."}],"mechanism_mapping":[{"mechanism_slug":"abstract_data_type_specification","role":"Specify the abstract periodic decorated structure first, then give each concrete representation an executable validity predicate and a mapping from valid stored states to that abstract value.","counterfactual_removal":"Without the abstract value, representation invariant, and semantic mapping, the proposal would reduce to a common method list and could not distinguish physical equivalence from matching storage shapes."},{"mechanism_slug":"design_by_contract_clause","role":"Attach preconditions, postconditions, typed failure behavior, and no-mutation guarantees to construction, equivalence, conversion, and serialization operations.","counterfactual_removal":"Without these clauses, implementations could share signatures while disagreeing about invalid occupancies, missing units, unsupported structures, and partial failure."},{"mechanism_slug":"opaque_type_or_module_boundary","role":"Return an opaque material handle and prevent ordinary clients from directly accessing mutable coordinate arrays, caches, canonical labels, or parser-specific fields.","counterfactual_removal":"Without enforced opacity, clients could continue reaching through the public operations and make internal atom order or coordinate storage an unofficial dependency."},{"mechanism_slug":"black_box_contract_test_suite","role":"Run the same public-only fixtures and operation sequences against every parser, store, or adapter and use passing as the precondition for a substitution trial.","counterfactual_removal":"Without a shared oracle, claims that two implementations honor the same contract would remain informal and edge-case divergence would lack a common acceptance gate."},{"mechanism_slug":"metamorphic_behavior_test","role":"Generate related encodings by permuting atoms, shifting origins, wrapping coordinates, converting units, and re-expressing cells, then check the contractually required relations between results.","counterfactual_removal":"Without metamorphic checks, the suite would cover only selected encodings and could miss the central failure in which equivalent representations receive different abstract treatment."},{"mechanism_slug":"representation_leakage_probe","role":"Inventory observable but unpromised ordering, error wording, serialized layout, debug fields, identifiers, and coarse timing that clients might convert into dependencies.","counterfactual_removal":"Without leakage probing, the opaque type and contract tests could pass while useful accidental observables still expose the internal representation."},{"mechanism_slug":"semantic_versioning_and_deprecation_gate","role":"Classify changes to equivalence, errors, operations, or promised serialization as compatibility changes and stage removals through a recorded deprecation process.","counterfactual_removal":"Without an evolution rule, the initial boundary could be precise yet later drift through apparently minor changes that silently alter client-visible material meaning."},{"mechanism_slug":"abstraction_barrier_code_review","role":"Review new client dependencies and proposed escape hatches against the recorded public contract, with recurring legitimate needs either added deliberately or rejected.","counterfactual_removal":"Without human review, mechanically reachable debug or conversion features could be used in ways that tests do not recognize as representation coupling."}],"causal_chain":["Clients currently observe and depend on atom order, coordinate conventions, canonical labels, and file-specific fields.","Those details vary when the same intended periodic material is parsed, stored, canonicalized, or serialized differently.","A representation-independent abstract state and behavioral contract separate physical meaning from those implementation choices.","Opaque access routes client behavior through contract operations, while explicit clauses settle invariants, errors, state transitions, and side effects.","Metamorphic and black-box tests apply the same behavioral oracle to differently represented implementations.","Leakage review identifies observable details outside the contract before they become sanctioned dependencies.","Implementations that conform can enter a reversible substitution trial without requiring clients to know their storage form.","If downstream behavior remains contract-equivalent, the representation can change while the declared material meaning and client boundary remain fixed."],"baseline":"Assumed baseline for the bounded test is an array-backed structure object plus format-specific adapters. Equality, validation, and serialization behavior are distributed across clients; some tests compare atom order or serialized snapshots; and replacing a parser requires adapter-specific regression work. This baseline is an inferred comparison condition, not a claim about prevalence.","nearest_rivals":["Mandate one canonical structure representation and require every client to consume it. This may reduce variation but makes the canonicalization algorithm and storage choices load-bearing.","Standardize only a file schema or exchange format. This fixes field shapes but does not determine physical equivalence, operation laws, errors, mutation, or side effects.","Pin parser and canonicalizer versions with full provenance. This helps reproduce an encoding but does not let a different conforming representation substitute safely.","Add pairwise integration tests between each parser and each downstream tool. This can catch known combinations but does not provide one representation-independent definition of acceptable behavior.","Normalize every input at ingestion and retain raw files. This centralizes conversion but still requires a semantic rule for what normalization must preserve and how failures are reported."],"remaining_contrastive_claim":"Relative to mandating a canonical form or exchange schema, the proposal makes invariant observable behavior—not a chosen encoding—the acceptance boundary. Its testable distinction is whether independently represented ordered structures can satisfy one semantic oracle without exposing a common atom order, storage layout, or canonicalization algorithm.","authority_safety":{"decision_authority":"The materials-data platform owner may authorize a sandbox contract and test harness; a designated scientific-method lead must approve the abstract equivalence rules and scope. Owners of production databases and simulation workflows retain authority over any deployment or migration.","authorized_first_step":"Create a read-only sandbox prototype using copied, non-sensitive structure fixtures and two isolated adapters; run conformance and metamorphic checks without changing production identifiers, records, or simulation inputs.","excluded_actions":["Rewriting or deleting source structure files","Changing production material identifiers or deduplicating database records","Replacing a production parser, storage engine, or simulation adapter","Treating contract equivalence as proof of chemical identity, phase stability, or experimental sameness","Silently coercing disordered, partially occupied, molecular, surface, or trajectory data into the ordered-periodic scope","Launching synthesis, instrument operation, or other physical experiments"],"halt_rollback":"Stop if a transformation classified as meaning-preserving changes a preregistered physical observable, if tolerance decisions are non-deterministic or non-transitive for a fixture, if either adapter loses provenance, or if clients require hidden data to reproduce an approved result. Discard the sandbox handles and adapters, retain the original fixtures unchanged, and return to the existing baseline pending scientific review."},"negative_tests":{"strongest_counterevidence":"Equivalent encodings may already be handled consistently, while observed result changes instead arise from numerical instability, different physical models, lossy source data, or legitimate provenance distinctions. In that case representation coupling is not the primary cause, and this contract would address the wrong boundary.","problem_falsifier":"A dependency inventory and replay of representation-only transformations falsify the proposed problem if no client-visible identity, validation, cache, descriptor, or acceptance result changes unless the declared physical state or numerical method also changes.","intervention_falsifier":"The intervention is falsified for its initial scope if a contract written before adapter comparison cannot classify the fixtures without exposing atom order or format-specific fields, or if an independently implemented adapter passes the fixed examples yet violates any preregistered representation-invariance relation under the declared tolerance policy.","risks":["A tolerance-based equivalence rule may be non-transitive, causing unstable identity groups.","The abstract state may omit scientifically meaningful distinctions such as disorder, chirality, magnetic ordering, isotope labeling, defects, or provenance.","An over-specified suite could freeze incidental serializer or numerical behavior.","An under-specified suite could admit implementations that agree on simple fixtures but diverge on difficult cells.","Opaque access could obstruct legitimate diagnostics and encourage unsanctioned escape hatches.","Conversion and canonicalization may lose source metadata even when geometric observables agree.","Passing finite tests could be mistaken for proof of scientific equivalence or implementation correctness.","A representation-independent implementation may have unacceptable resource costs even when semantic checks pass."]},"next_evidence_step":"Before inspecting candidate adapter outputs, preregister a version-0 contract and a set of 12 copied ordered-periodic fixtures spanning simple cells, multiple species, boundary-wrapped sites, and near-tolerance cases. For each fixture, generate five seeded representation-only variants: atom permutation, origin shift, periodic wrapping, unit conversion, and admissible cell re-expression. Implement one minimal array-backed adapter and one independently structured map/graph-backed adapter. Run the same fixed checks plus 200 seeded operation sequences against both, record every semantic divergence and leakage observation, and stop without production changes. This bounded step tests whether the abstract rules are executable and discriminating; it does not estimate deployment effect size.","prior_art_status":"UNSEARCHED","diversity_from_prior_proposals":"Not applicable at proposal_index 1; no comparison basis is used.","revision_record":{"parent_version":null,"progress_targets_addressed":["Initial complete specification of one domain problem and intervention","Explicit preservation of the representation-independent causal structure","Operational authority, safeguards, falsifiers, and bounded evidence"],"conceptual_changes":["Initial version; defines an ordered periodic material as an abstract behavioral value rather than a file or array representation."],"operational_changes":["Initial version; limits the first trial to copied fixtures, two sandbox adapters, and preregistered transformations."],"evidence_changes":["Initial version; prior art remains unsearched and no empirical effect is claimed."],"claim_changes":["Initial version; makes only a contrastive, testable claim about the proposed acceptance boundary."]}}