Surface parity matrix

Every public capability must exist in all four surfaces, or have a recorded and justified exception. Status values: todo, wip, done, n/a (with the reason in the exceptions table). scripts/check-parity.sh (Task 0.5.6) compares this table with the symbols each surface actually exports.

Capability	Phase	Rust	CLI	Python	WASM	Notes
version	0	done	done	done	done	Hello-world slice (Task 0.5.7)
cell_volume	0	done	done	done	done	Hello-world slice (Task 0.5.7)
element_info	1	done	done	done	done	Element data (Task 1.1.4)
lattice_info	1	done	done	done	done	Lattice (Task 1.2.5)
lattice_minimum_image	1	done	n/a	done	done	Rust, Python and WASM; the CLI reports geometry through cell
limits_bounds	1	done	n/a	done	done	Limits (Task 1.3.3); the CLI has the global --limits flag
limits_check	1	done	n/a	done	done	Limits (Task 1.3.3); the CLI has the global --limits flag
structure_info	1	done	done	done	done	Structure summary (Task 1.4.5); reads any registered format
read_cif	1	done	done	done	done	CIF reader (Task 1.15); CLI info and convert
read_structure	1	done	done	done	done	Format dispatch (Task 1.16.3); empty hint auto-detects
supercell	1	done	done	done	done	Supercells (Task 1.7); WASM supercell_info
slab	1	done	done	done	done	Slabs (Task 1.8); WASM slab_info
bonds	1	done	done	done	done	Bond graph (Task 1.11)
rings	1	done	done	done	done	Primitive rings (Task 1.12)
ring_paths	1	done	done	done	done	Periodic ring paths with lattice images (Task 1.12)
groups	1	done	done	done	done	Functional groups (Task 1.13)
neighbors	1	done	done	done	done	Periodic neighbors (Task 1.10)
distance	1	done	done	done	done	Measures (Task 1.14)
angle	1	done	done	done	done	Measures (Task 1.14)
torsion	1	done	done	done	done	Measures (Task 1.14)
detect_symmetry	2	done	done	done	done	Symmetry search (Task 2.1.4); CLI symmetry detect
asymmetrize	2	done	done	done	done	Workflow (Task 2.3.3); WASM asymmetrize_info
to_p1	2	done	done	done	done	Workflow (Task 2.3.4); WASM to_p1_info
set_space_group	2	done	done	done	done	Workflow (Task 2.3.2); WASM set_space_group_info
subgroups	2	done	done	done	done	Enumeration (Task 2.7.1/2.7.4); WASM subgroups_info
lower_to_subgroup	2	done	done	done	done	Lowering (Task 2.7.3/2.7.4); WASM lower_to_subgroup_info
standardize	2	done	done	done	done	Task 2.5.1
primitive_cell	2	done	done	done	done	Task 2.5.2
reduce_structure	2	done	done	done	done	Task 2.6.3
wyckoff_assignments	2	done	done	done	done	Task 2.4.2
tolerance_ladder	2	done	done	done	done	Task 2.9.1
diagnose	2	done	done	done	done	Task 2.9.2
brillouin_zone	2	done	done	done	done	Task 2.10.1
detect_layer_symmetry	2	done	done	done	done	Layer groups (Task 2.8.1); WASM layer_group_info
detect_magnetic_symmetry	2	done	done	done	done	Magnetic groups (Task 2.8.2, experimental); WASM magnetic_group_info
change_setting	2	done	done	done	done	Setting change (Task 2.3.5); WASM change_setting_info
band_path	2	done	done	done	done	Bravais/k-path (Task 2.10.2-2.10.4); WASM kpath_info
molecular_point_group	2	done	done	done	done	Point groups (Task 2.8.3); WASM pointgroup_info
scene_summary	3	done	done	done	done	View data (Task 3.14.4); CLI mesh
scene_data	3	done	done	done	done	Full scene geometry for a viewer (Task 3.14.4); CLI mesh --scene
mesh_stl	3	done	done	done	done	ASCII STL (Task 3.15.1); CLI mesh
pxrd	5	done	done	done	done	Calculated PXRD (Task 5.1); Rust calculate_pxrd, WASM pxrd_info
param_schema	3	done	done	done	done	Parameter presets (Task 3.8.2); Rust preset, CLI params
project_pack	3	done	done	done	done	Project archives (Task 3.7); Rust write_project, CLI project
workspace_archive	3	done	n/a	done	done	In-memory workspace (Task 3.12.3); the CLI reads run.json directly
prepare	4	done	done	done	done	Preparation pipeline (Task 4.7); Python ff_prepare, WASM ff_prepare_info
add_hydrogens	4	done	done	done	done	Hydrogen placement (Task 4.6)
porosity	5	done	done	done	done	Distance grid (Task 5.2/5.3); Rust distance_grid
net_invariants	5	done	done	done	done	Quotient graphs and the full RCSR fingerprint identification (Task 5.6/5.7); Rust quotient_graph and RcsrIndex
zeo_parse	5	done	done	done	done	Zeo++ output parser (Task 5.5); Rust parse_zeo_channels
build_graphene	6	done	done	done	done	Carbon builders (Task 6.5); Rust graphene, WASM build_graphene_info
build_nanotube	6	done	done	done	done	Carbon builders (Task 6.6); Rust nanotube, WASM build_nanotube_info
build_c60	6	done	done	done	done	C60 (Task 6.7); CLI build c60, WASM build_c60_info
build_c20	6	done	done	done	done	C20 (Task 6.7); Rust face_spiral(20), CLI build c20
build_mof	6	done	done	done	done	MOF assembly (Task 6.12-6.16); WASM build_mof_info
twist	6	done	done	done	done	Commensurate twist (Task 6.5.3); CLI build twist
ribbon	6	done	done	done	done	Nanoribbon (Task 6.8.3); CLI build ribbon
build_ztc	6	done	done	done	done	Gyroid carbon model (Task 6.8); CLI build ztc
build_schwarzite	6	done	done	done	done	Schwarz P carbon model (Task 6.8); CLI build schwarzite
build_carbon	6	done	done	done	done	Disordered carbon recipe with convolution surface, remesh, ribbons and termination (Task 6.8); CLI build carbon, Python build_carbon, WASM build_carbon_recipe_info
build_polymer	6	done	done	done	done	Polymer chain (Task 6.9); CLI build polymer
run_automatic	7	done	done	done	done	Automatic run with the Le Bail-BIC extinction-class ranking and the Pawley-ranked (cell, class) table (Task 7.10); Python powder_automatic
refine_phase	7	done	done	done	done	McCusker-order structural refinement with esds and stages (Task 7.8); Python powder_refine
powder_index	7	done	done	done	done	General metric-family indexing with M20/F_N (Task 7.5); Python powder_index, WASM powder_index_info
powder_lebail	7	done	done	done	done	Le Bail intensity extraction with a SNIP background (Task 7.6.1; Python/WASM added by the 2026-11-11 audit); Rust le_bail, CLI powder lebail, WASM powder_lebail_info
powder_pawley	7	done	done	done	done	Pawley fit with esds and free cell/instrument parameters (Task 7.6.2); Python powder_pawley, WASM powder_pawley_info and powder_pawley_width_info (size/strain refinement, added by the 2026-11-11 audit)
agent_capabilities	8	done	done	done	done	Runtime feature, engine, bundle and verb report (Task 8.1.1); Rust capability_report, CLI capabilities
agent_verbs	8	done	done	done	done	The shared verb catalogue (Task 8.1.1); Rust catalogue, CLI capabilities
agent_run	8	done	done	done	done	Batch session over a JSON script (Task 8.1.2); Rust run_verbs, CLI agent
ml_backends	8	n/a	done	done	n/a	The ML bridge is Python-only by the Task 4.11 decision; the CLI models command lists the catalogue (Task 8.4)
models	8	done	done	n/a	n/a	Model cache with SHA-256 and license (Task 8.4.2); Rust fetch, CLI models
match_structures	9	done	done	done	done	Structure matcher (Task 9.1.1); Rust match_structures, CLI compare
periodic_rmsd	9	done	done	done	done	Periodic RMSD under a mapping (Task 9.1.2)
kabsch_alignment	9	done	done	done	done	Kabsch alignment (Task 9.1.2)
group_structures	9	done	done	done	done	Equality classes (Task 9.1.3); CLI group
deform	9	done	done	done	done	Strain, gradient, volume and density (Task 9.2.1); CLI deform
rattle	9	done	done	done	done	Seeded displacements (Task 9.2.2)
edit_structure	9	done	done	done	done	Site edits and species maps (Task 9.2.3); Rust replace_species and the site helpers, Python edit_structure
interpolate	9	done	done	done	done	Matched interpolation (Task 9.2.4); Python interpolate_structures
optimal_supercell	9	done	done	done	done	Cube-like supercell (Task 9.2.5)
voronoi	9	done	done	done	done	Periodic Voronoi cells (Task 9.3.1)
coordination	9	done	done	done	done	Coordination shells and shape measures (Task 9.3.2)
bond_valence_sums	9	done	done	done	done	Bond-valence sums (Task 9.3.3)
oxidation_states	9	done	done	done	done	Oxidation-state estimation (Task 9.3.3)
radial_distribution	9	done	done	done	done	Total and partial RDF (Task 9.3.4)
structure_fingerprint	9	done	done	done	done	Composition, cell and RDF fingerprint (Task 9.3.4); Rust fingerprint, Python structure_fingerprint
unique_miller_indices	9	done	done	done	done	Symmetry-unique Miller indices (Task 9.4.1)
slab_terminations	9	done	done	done	done	All slab terminations (Task 9.4.2)
wulff	9	done	done	done	done	Wulff construction (Task 9.4.3)
adsorption_sites	9	done	done	done	done	Top, bridge and hollow sites (Task 9.4.4)
vacancies	9	done	done	done	done	Symmetry-unique vacancies (Task 9.5.1)
substitutions	9	done	done	done	done	Symmetry-unique substitutions (Task 9.5.1)
interstitials	9	done	done	done	done	Interstitial candidates (Task 9.5.1)
orderings	9	done	done	done	done	Ordered decorations ranked by Ewald energy (Task 9.5.2)
special_quasirandom	9	done	done	done	done	SQS generation with pair and triplet correlations (Task 9.5.3)
lattice_matches	9	done	done	done	done	Zur-McGill 2D lattice matching (Task 9.5.4)
stack_slabs	9	done	done	done	done	Heterostructure stacking (Task 9.5.4)
elastic_tensor	9	done	done	done	done	Stress finite differences, Voigt-Reuss-Hill moduli (Task 9.6.1)
eos_fit	9	done	done	done	done	Birch-Murnaghan, Vinet and Murnaghan fits (Task 9.6.2); Rust fit_eos, CLI features eos
convex_hull	9	done	done	done	done	Formation energies and hull distances (Task 9.6.3)
mof_check	10	done	done	done	done	MOF quality checker (Task 10.1.1); CLI mof check
mof_solvent_remove	10	done	done	done	done	Solvent/counter-ion removal (Task 10.1.2); CLI mof solvent-remove
mof_disorder	10	done	done	done	done	Disorder resolution (Task 10.1.3); CLI mof disorder-resolve
mof_charge_balance	10	done	done	done	done	Metal states and charge balance (Task 10.1.4); CLI mof charge-balance
mof_deconstruct	10	done	done	done	done	Building-unit deconstruction and contracted net (Task 10.2.1-10.2.2); CLI mof deconstruct
mof_mofid	10	done	done	done	done	MOFid and MOFkey (Task 10.2.3); CLI mof mofid
mof_open_metal_sites	10	done	done	done	done	Open metal sites (Task 10.2.4); CLI mof open-metal-sites
mof_descriptors	10	done	done	done	done	Linker/node/framework descriptors (Task 10.2.5); CLI mof descriptors
mof_pores	10	done	done	done	done	Native PLD, LCD, ASA, AV and channel dimension (Task 10.3.1-10.3.3); CLI mof pores
mof_guests	10	done	done	done	done	TraPPE guest table (Task 10.4.1); CLI mof adsorption guests
mof_forcefield	10	done	done	done	done	Host UFF/EQeq and guest mixing (Task 10.4.1); CLI mof adsorption force-field
mof_widom	10	done	done	done	done	Widom insertion and Henry coefficient (Task 10.4.2); CLI mof adsorption widom
mof_gcmc	10	done	done	done	done	Single-component GCMC isotherm (Task 10.4.3); CLI mof adsorption gcmc
mof_energy_grid	10	done	done	done	done	Guest energy grid (Task 10.4.4); CLI mof adsorption grid
mof_raspa	10	done	done	done	done	RASPA input export (Task 10.4.5); CLI mof adsorption raspa
mof_functionalize	10	done	done	done	done	Post-synthetic functionalisation (Task 10.5.3); CLI mof modify functionalize
mof_defects	10	done	done	done	done	Missing linker/cluster defects (Task 10.5.4); CLI mof modify defects
mof_interpenetrate	10	done	done	done	done	Interpenetrated variants (Task 10.5.5); CLI mof modify interpenetrate
mof_stack_layers	10	done	done	done	done	Layered variants (Task 10.5.5); CLI mof modify stack-layers
mof_mixed	10	done	done	done	done	Mixed-metal/linker frameworks (Task 10.5.6); CLI mof modify mixed
mof_read_database	10	done	done	done	n/a	CoRE MOF/QMOF directory readers (Task 10.6.1); no filesystem in WASM
mof_screen	10	done	done	done	n/a	Screening pipeline (Task 10.6.2); no filesystem in WASM
mof_deduplicate	10	done	done	done	n/a	MOFkey + matcher deduplication (Task 10.6.3); no filesystem in the browser

Recorded exceptions

Capability	Surface	Reason	Alternative offered
Reading and writing paths, atomic writes	WASM	No filesystem in the browser	String and Uint8Array APIs
On-disk workspace of runs	WASM	No filesystem	In-memory workspace exported as a zip
External engines (DFTB+, xtb, Zeo++) and process probes	WASM	No subprocesses in the browser	Native engines (UFF, QEq, EQeq, grid porosity)
In-process GFN0/GFN1/GFN2 (sci-form feature)	CLI, Python, WASM	Optional build-time feature whose methods are molecular only; the Rust Calculator and the registry listing are the supported surface, and no binding negotiation for the feature exists yet	Rust quantum::adapter; CLI ff engines lists the registry entries
Multi-threading	WASM	Threads need cross-origin isolation	Optional threaded build
MCP server over stdio	Python, WASM	It is a process, served by the CLI	xtalforge mcp
Machine-learning potentials (MlCalculator, ml_backends)	Rust, CLI, WASM	The Task 4.11 decision is the Python/ASE bridge; torch is not a WASM target and the Rust ml feature is a declared no-op	Python MlCalculator; the CLI models command manages weights
Plugins (Plugins, runtime registries)	CLI, WASM	Python callables and Rust registries are host-side extension points; a browser has no dynamic library or Python runtime	Rust FormatRegistry, ScalarRegistry, StyleRegistry, CalculatorRegistry, ModuleRegistry; Python Plugins
Model cache (models)	Python, WASM	It is a filesystem command with curl; the browser and Python package leave the download to the user	CLI models; xtalforge_ff::models
Full MOF topology bundle	WASM	Package size	The builder carries the curated six-topology/eight-block subset (Tasks 6.11-6.16); the RCSR fingerprint index (35 KB) is embedded on every surface
lattice_minimum_image, limits_bounds, limits_check	CLI	The CLI exposes geometry through cell and the global --limits flag	Use cell and --limits
workspace_archive	CLI	The CLI has no modules/run command; the workspace is a library API	Rust Workspace and Python workspace_*; project for archives

Open gaps: Rust-only capabilities

These capabilities exist in the Rust API but have no CLI, Python or WASM surface and no justification in the table above, so under rule 4 of AGENTS.md they are not finished. They are recorded here instead of being hidden; closing them is post-1.0 work.

Capability	Rust	CLI	Python	WASM
SMILES parser (parse_smiles) and 3D embedding (embed_smiles), Tasks 6.1.1-6.1.3	done	open	open	open
Sketch data model (Sketch, from_smiles, to_smiles), Task 6.1.6	done	open	open	open
Fragment library (find_fragment), Task 6.2	done	open	open	open
Substitution and clearance (substitute), Task 6.3	done	open	open	open
Guest placement (guest module), Task 6.4	done	open	open	open