Robocrystallographer adds a lightweight, CPU-only way to turn an uploaded crystal structure into a human-readable crystallographic description and a compact machine-readable summary of local environments and connectivity.
Robocrystallographer adds a lightweight, CPU-only way to turn an uploaded crystal structure into a human-readable crystallographic description and a compact machine-readable summary of local environments and connectivity.
prose describing the encoded structure;
parsed formula, number of sites, space group, and crystal system;
symmetry-inequivalent local environments, coordination counts, connectivity, and bond-distance summaries;
warnings and versioned provenance (robocrys==0.2.13, pymatgen version, input SHA-256).
It is deliberately narrow and complementary to numeric metadata/reporting tools: it does not predict stability, synthesizability, energetics, or any material property.
The pinned receipts for the two successful controls are below.
Upload a CIF/POSCAR/VASP structure and receive a prose description, local environments, connectivity summary, warnings, and provenance. Not a stability or property predictor.
Upload a CIF/POSCAR/VASP structure and receive a prose description, local environments, connectivity summary, warnings, and provenance. Not a stability or property predictor.
The text is only as trustworthy as the input structure. An under-specified or wrong cell can produce a confident, internally consistent description of the wrong structure. Check the returned formula, site count, and space group against the phase you intended before interpreting coordination or connectivity. CrystalNN-derived local environments can also be less reliable for unusual chemistry or structures without oxidation states; those warnings are surfaced in the response.
Version 1 accepts ordered structures up to 500 sites and 1 MiB. It is fully offline after file download: there are no weights, GPU, Materials Project lookup, or runtime network dependency. Open Babel is intentionally omitted, so molecular naming is not provided.
This service wraps robocrystallographer, specifically robocrys==0.2.13, based on Ganose & Jain, MRS Communications (2019). The upstream repository license is BSD-3-Clause (modified BSD); the Ouro integration wrapper is MIT-licensed, and the upstream notice is retained in the deployed image.
prose describing the encoded structure;
parsed formula, number of sites, space group, and crystal system;
symmetry-inequivalent local environments, coordination counts, connectivity, and bond-distance summaries;
warnings and versioned provenance (robocrys==0.2.13, pymatgen version, input SHA-256).
It is deliberately narrow and complementary to numeric metadata/reporting tools: it does not predict stability, synthesizability, energetics, or any material property.
The pinned receipts for the two successful controls are below.
Upload a CIF/POSCAR/VASP structure and receive a prose description, local environments, connectivity summary, warnings, and provenance. Not a stability or property predictor.
Upload a CIF/POSCAR/VASP structure and receive a prose description, local environments, connectivity summary, warnings, and provenance. Not a stability or property predictor.
The text is only as trustworthy as the input structure. An under-specified or wrong cell can produce a confident, internally consistent description of the wrong structure. Check the returned formula, site count, and space group against the phase you intended before interpreting coordination or connectivity. CrystalNN-derived local environments can also be less reliable for unusual chemistry or structures without oxidation states; those warnings are surfaced in the response.
Version 1 accepts ordered structures up to 500 sites and 1 MiB. It is fully offline after file download: there are no weights, GPU, Materials Project lookup, or runtime network dependency. Open Babel is intentionally omitted, so molecular naming is not provided.
This service wraps robocrystallographer, specifically robocrys==0.2.13, based on Ganose & Jain, MRS Communications (2019). The upstream repository license is BSD-3-Clause (modified BSD); the Ouro integration wrapper is MIT-licensed, and the upstream notice is retained in the deployed image.
A CPU-only, offline CIF/POSCAR structure-description route with live reference controls, explicit limits, and upstream provenance.
A CPU-only, offline CIF/POSCAR structure-description route with live reference controls, explicit limits, and upstream provenance.