Crystal Builder feature comparison¶
This is a requirements audit requested on 2026-11-08, not a runtime or scientific
validation of Crystal Builder. It uses the published feature inventory
and source snapshot 78d5476.
The comparison extends the periodic authoring plan
under tracker #198. New implementation and release placement remain unassigned.
What belongs in Sketcher¶
Sketcher needs reproducible crystal authoring intent, basic preparation and preview, publication figures, calculation planning and interchange. Those cover CNTs and layered carbon, bulk/slab chemistry and eventually porous frameworks. Detailed 3D manipulation, trajectories, volumetric orbitals, pore-surface inspection and refinement workbenches remain in Viewer. Engine implementation and validated numerical results belong in vibe-qc or an explicitly admitted external engine; queue execution/replay stays in Scheduler. Sketcher can plan those jobs, preserve their verified results and place figures without adopting a second simulation stack. This follows the shared scope decision.
The most urgent gaps are symmetry-safe non-P1 input, explicit periodic chemistry and a carbon-focused path from the existing finite nanotube/graphene builders to physical periodic models. More simulation backends do not solve those gaps.
Feature disposition¶
The solid-state builder now builds periodic carbon nanotube cells (part of #201) and a first MOF assembly on the pcu and sql nets (part of #202). The rest of those issues stays open.
Existing issues are extended rather than duplicated. “Planned” means a tracker requirement, not an implemented capability. Only the bounded #188 model and interchange are delivered by this comparison’s baseline.
Feature family in the reference |
Sketcher requirement and ownership |
Current coverage / follow-up |
|---|---|---|
Cells, fractional/Cartesian coordinates, physical supercells, CIF |
Explicit physical model and lossless exchange |
#188 delivered: right-handed row cells, PBC, sites, integer parent/image maps, P1 CIF and QVF. Non-P1 operations remain below. |
Space groups, asymmetric units, orbit-aware edits, special positions, subgroup/hand changes |
Previewable symmetry choices with settings/tolerances and reversible site maps |
#199; avoid automatic idealization and silent disorder ordering. |
Primitive/conventional, reduced cells, fractional-versus-Cartesian preservation |
Physical transforms with independent invariants, separate from figure repeats |
#188 records settings/transforms; #199 supplies crystallographic algorithms. |
Chemical bond overrides, coordination and simulation preparation |
Typed image graph, diagnostics and explicit derived preparation models |
#200; never treat a CIF distance table or topology edge as a chemical bond. |
Atom/site selection, minimum-image measurements, fitted planes |
Basic authoring diagnostics and figure annotations; interactive 3D inspection in Viewer |
Extend #189/#191 with site/image selections, distances/angles/torsions, plane residuals and undo. |
Cell ranges, boundary completion, crystallographic viewing directions |
Reproducible publication view parameters |
Extend #189: independent display repeats, along-axis/plane-normal convention, labels, clipping and occlusion. |
Polyhedra, thermal ellipsoids, cartoon/element legends and depth cues |
Vector figure styles regenerated from typed geometry and measured tensors |
#189 covers polyhedra; stage typed ADPs/probability levels after symmetry metadata. Never fabricate missing displacement measurements. |
Nanotubes, binary honeycomb sheets, stacking and commensurate twist |
Extend the existing carbon SDK with explicit physical cells, chemistry and registries |
#201; CNT/slab publication pilot before unrelated extensions. |
Arbitrary fullerene-isomer libraries |
Optional later authoring extension, not needed for the first periodic paper pilot |
Existing C60/C70 remain; #201 records a gated future catalog, not an admitted generator. |
Net-based frameworks, sketched building blocks and connection sites |
Reproducible assembly intent, distinct chemical/net graphs, licensed inputs |
#202; advanced net operations/interpenetration gated after a tiny ordinary-net build. |
Zeolite-templated/negative-curvature carbon |
Explicit construction recipe with topology/coordination checks |
#204; optional carbon-research extension, not a stability claim. |
Guest filling and solvent/ion placement |
Seeded bounded packing, complete molecules and explicit stoichiometry |
#203; adsorption on selected slab sites remains #190. |
Amorphous polymer boxes/membranes |
Optional atomistic extension of drawn repeat units, distinct from schematic polymer templates |
#205; explicit chain/tacticity/end-group/packing intent and unrelaxed status. |
Porosity, channel connectivity and pore distributions |
Probe/radius/convergence-defined analysis plans, verified CSV/figure handoff |
#206; numerical engine and 3D pore inspection stay outside Sketcher. |
Predicted/measured powder diffraction |
Pattern intent, traceable measured data and publication overlays |
#207; indexing and Pawley/Rietveld refinement routed to specialist providers/Viewer. |
Force fields, ML potentials, tight binding, periodic relaxation |
Capability-gated job planning with exact method/parameter/model identity |
Existing #193. Molecular MACE qualification does not admit periodic MACE or ORB/MatterSim/UFF4MOF/DFTB+. |
Constrained scans, phonons, IR, free energies, quasi-harmonic response, EOS |
Explicit convergence/reference-aware calculation recipes and verified figure sources |
#208 on #193/#195; engines compute, Viewer inspects modes/results. |
Bands, DOS, charges, orbitals, MD and trajectory playback |
Explicit k-path/mesh task intent and artifact handoff; detailed inspection in Viewer |
Extend #193/#196 with capability refusal, energy-reference/normalization and immutable result-to-model association. |
Slabs, interfaces, defects and solid/surface reactions |
Preserve facets, parents, sites, chemistry and physical assumptions |
Already #190/#197, #191 and #192; no parallel duplicate issues. |
POSCAR, extended XYZ, SHELX, periodic PDB, GEN/CSSR, LAMMPS |
Per-format contracts with explicit refusals and retained original provenance |
#209; prioritize actual paper exchange routes after CIF/QVF. |
STL/Blender meshes, interactive 3D rendering |
Detailed geometry/mesh export belongs in Viewer, not a new Sketcher renderer |
Track only typed-model handoff under #196; no new mesh stack/dependency. |
Agent diagnostics, capabilities, request-level undo and stale-state detection |
Reuse existing authenticated, revision-checked REST/MCP and review proposals |
#69/#165; extend #196 qualification instead of copying the reference agent server or skill. |
Atomic save, recovery, workspace/runs and packaged installs |
Existing document/result/archive and recovery workflows, applied to periodic content |
#69/#70/#71/#196; no replacement project format, second job registry or release authorization. |
Ordering and acceptance¶
Use #188 as the physical model baseline; complete #189–#193 in dependency order while symmetry and graph/preparation contracts are designed. Preserve the first slab, neutral-defect and CNT paper pilot rather than making all framework features prerequisites.
Prioritize #199 and #200 for trustworthy general CIF; #201 is the first additional builder. Non-P1 admission must pass independent orbit, cell-volume, reciprocal and site/image-map checks.
Add #209 only as each external format has a defined read/write/refuse contract. Extend #189 with styles and measurements as their metadata becomes typed; unmeasured ADPs must never look measured.
Follow with reticular assembly and guest packing; porous carbon, polymer packing and porosity reports are optional dependent extensions. No implicit adoption of PORMAKE, RCSR, Zeo++, force fields, catalogs or bundled datasets.
Plan diffraction and response recipes after source/runtime capability and QVF result contracts are reviewed. General experiment refinement, new force-field implementations and full 3D workbenches are not Sketcher scope.
Every implementation needs SDK/CLI/REST/MCP, additive schema and fail-closed writers, docs/changelog, bounded workloads, source and algorithm citations, revision-checked/undoable edits, and consumer tests. Browser tests apply when the canvas or browser authoring flow changes. Use prospective public-safe fixtures for CNT/BN, triclinic/chiral crystals, metal-node ambiguity, cross-boundary guests, near-threshold channels and known-lattice diffraction. An algorithm completing successfully is not evidence of physical stability or experimental agreement.
Sources and reuse boundary¶
Crystal Builder site lists the externally advertised features, including the newer carbon and thermochemistry features. Their presence here is an observed feature claim, not a benchmark.
Pinned README describes symmetry/graph controls, minimum-image measurements, representations, external engines and application boundaries.
Preparation manual provides a useful comparison for the explicit choices between deposited average structures and ordered computational models.
Existing scientific references remain the starting point for the periodic algorithms. Child issues require algorithm-specific literature and independent qualification before admission.
No reference code, data, binaries or dependency have been copied or selected. Any later reuse requires an exact-version source/licence review, including data and transitive components; a top-level project licence alone is insufficient.