Algorithm coverage

Every ported algorithm has a page with its formulation, references, validation data and differences from the reference. This page is the index that proves it: one row per crate module, the page that documents it, and the test that validates it.

Module	Page	Validation
core::lattice	Lattice	crystal-system cases, volume and angles
core::limits	Limits	limits_audit.rs at and beyond every budget
core::p1	P1 expansion	provenance and operation-orbit golden
core::supercell, cell	Supercells	duplicate-free expansions, determinism
core::slab	Slabs	layer counts and vacuum
core::transforms	Transforms	Cartesian/frac round-trips, ellipsoids
core::neighbors	Neighbor search	linked-cell scaling and exact lists
core::bonding	Bond perception	corpus bonds and CoRE MOF
core::rings	Primitive rings	diamond six-rings, corpus census
core::groups	Functional groups	fragment membership
core::measure	Measures	distances, angles, torsions
core::scalars	Measures	built-ins and plugin registry
io::cif	CIF parsing	corpus, CoRE MOF round-trip
io::poscar, xyz, gen, lammps, shelx, pmg, cube, cssr	POSCAR and XYZ	corpus and mutation robustness
io::project	Projects	pack/extract round-trip
io::trajectory	Formats	lazy frames and counts
symmetry::dataset	Symmetry detection	spglib/moyo audit, corpus
symmetry::convert	moyo backend	audit and fallbacks
symmetry::reduction	Lattice reduction	Niggli/Delaunay/Minkowski
symmetry::subgroups	Symmetry	subgroup enumeration and lowering
symmetry::brillouin, kpath	Symmetry	Bravais/k-path golden
ff::uff	UFF and UFF4MOF	sci-form and tmQM
ff::charges	Charges and electrostatics	EQeq authors' MOF-5
ff::optimize, scan, eos	Optimization, scans and EOS	analytic minima and scans
ff::vibrations	Vibrations and thermodynamics	analytic Hessian
ff::prepare	Preparation	pipeline steps and reports
ff::models	ML potentials	cache fetch/verify/corrupt
ff::external, quantum	External engines	recorded DFTB+ output
analysis::pxrd	Analysis	rutile and CoRE MOF
analysis::peaks, profiles	Analysis	synthetic peaks
analysis::grid	Analysis	HKUST-1, ZIF-8 bounds
analysis::isosurface	Analysis	closed periodic mesh
analysis::nets, rcsr, merge, overlay, pareto	Nets and RCSR	full RCSR index build
analysis::zeo	Analysis	recorded Zeo++ output
analysis::indexing	Powder indexing	golden M20/F_N
analysis::lebail, pawley	Le Bail, Pawley	golden fits and esds
analysis::rietveld, refine	Rietveld	rutile golden
analysis::extinction, automatic	Extinction, Powder pipeline	class partition and ranking
analysis::cells, instrument	Powder pipeline	free parameters, Caglioti
build::smiles, embed, fragments, substitute	Builders	SMILES, fragments, substitution
build::hydrogens	Builders	valence and periodic placement
build::polymer	Builders	density and determinism
build::carbon, ztc, ribbon, twist	Disordered carbons	carbon golden distributions
build::fullerene, spiral	Builders	C20/C60 vertex and edge counts
build::net, guest	Builders	CGD nets and clearance
mof::topology, block, orient, build, advanced	MOF builder	curated subset and determinism
commands	Commands	undo/redo and origin
modules::registry, jobs, workspace, report	Modules	FIFO, records, archive, report
agent::*	Agent session	8.1-8.2 test suite
view::scene, mesh	View data	scene and STL
models	ML potentials	MACE golden data

Known subsets

These are documented subsets, not missing pages:

• The MOF builder ships a curated topology/block set, not the full PORMAKE database.
• The RCSR index has 22 unkeyed entries of 2,931.
• The phonon q-mesh and preparation-step list are the subsets recorded in docs/roadmap/index.md.
• ORB-v3 and MatterSim run through ASE but have no recorded golden comparison; MACE does.
• The external engine launchers are tested with simulated executables; the in-process xTB methods use sci-form.