MMI Data HubUNC Charlotte

Ab Initio PXRD Structure Solving

Ab-PXRD-Solver

Browse complete PXRD solving runs with inferred structures, Energy-R2 fit plots, searchable refinement metrics, and downloadable CIF, CSV, and log artifacts.

Paper Code

Materials Modelling & Informatics Group (MMI) | UNC Charlotte

Search Ab-PXRD results

Query by metrics such as r2, chi2, accepted, solved space group, or formula.

Need syntax reminders? Query help

How Ab-PXRD-Solver works

1

Data Pre-processing

PXRD preprocessing plot
  • Background subtraction
  • Peak extraction / CNN filtering
  • Density estimation
2

Indexing & Symmetry Assignment

Indexing and symmetry assignment lattice
  • SmartCellSolver
  • Candidate cells
  • Wyckoff-position assignment
3

Structure Determination

Structure determination crystal motif
  • Quasi-random sampling
  • MACE MLIP relaxation
  • PXRD similarity filtering
  • Rietveld refinement

Why this solver matters

1,136hard benchmark cases
1,008solved automatically
100%cubic success
~99%hexagonal / trigonal / tetragonal
94%orthorhombic