COD、Alexandria、JARVIS 晶体与粉末 XRD
检索 COD、Alexandria 与 JARVIS 晶体，以 pymatgen 散射数据在本机计算 1–200 位点粉末 XRD，查看峰位、晶面指数与强度。
Search published structures from the Crystallography Open Database and computed structures from Alexandria PBE and NIST JARVIS-DFT. Inspect composition, lattice, symmetry and available calculated properties. Retain source identifiers when opening a structure or calculating diffraction.
Calculate powder X-ray diffraction from explicit three-dimensional periodic structures on browser CPU. The f64 implementation uses pymatgen 2026.9.23 scattering data and reports peak positions, relative intensities, Miller indices and multiplicities. It supports 1–200 explicit sites with H–Cf scattering entries, within reciprocal-space workload limits; source-cell coordinates and occupancies are retained. If local execution is unavailable, you can explicitly choose platform calculation; the result identifies that execution path.
Query the Crystallography Open Database by formula, element system, mineral name or COD ID. Inspect lattice parameters, space groups, crystallographic sites and occupancies. Source measurement conditions and publications remain attached to each structure.
Crystallography Open Database · CC0-1.0
Alexandria PBE provides calculated structures, band gaps, formation energies and convex-hull distances. Filter by minimum band gap and maximum hull distance; inspect the exchange-correlation functional and download source-labelled records.
NIST JARVIS-DFT supplies bulk and two-dimensional structure records, OptB88vdW and TB-mBJ band gaps, formation energies and calculated moduli. Source methods and dimensionality remain attached to each record.