PXRD to crystal structure

Crystal system, space group, and lattice prediction from PXRD

Crystal-system, space-group, and lattice benchmark

Fast Rietveld-like refinement / parameter prediction

Carbon allotrope benchmark

Large-scale inorganic nanomaterial benchmark

Open crystal structures with deposited diffraction/profile fields

PXRD + composition information to electron density or structure

End-to-end PXRD-to-CIF pipeline

Runnable inference and utilities for Crystalyze

PXRD-conditioned CIF token generation

Runnable inference and utilities for deCIFer

PDF/scattering-data-to-nanoparticle structure class

Pair distribution function analysis

PXRD-conditioned text generation for CIF-like crystal descriptions

Runnable and cloud inference scripts for DiffractGPT

Rietveld refinement and diffraction analysis

Hypothetical MOF benchmark used by XtalNet

Broad inorganic computed structures and simulated XRD

Materials Project subset with calculated PXRD

Open experimental PXRD database

Experimental data associated with contrastive PXRD-candidate matching

Repository utility for CIF and experimental PXRD parsing

Small-cell ABO3 / perovskite benchmark

Multi-phase PXRD decomposition

Historical experimental PXRD collection

PXRD-conditioned generation with optional composition constraints

Formula-aware finite-size PXRD to atomic structure candidates

Runnable and cloud inference scripts for PXRDnet

PXRD simulation from CIF / structure

Experimental or simulated PXRD to crystal structure

Large theoretical corpus with experimental evaluation

Reference mineral Raman/XRD data

COD-derived PXRD ML benchmark

Large crystal-symmetry prediction benchmark

PXRD / structure tokens to 3D crystal generation

Runnable and cloud inference scripts for Uni3DAR

Contrastive PXRD-candidate matching and space-group identification

Neural search-match / structure identification from PXRD

Simulated database and RRUFF-MP matching benchmark

Fast PXRD simulation

Prior-guided PXRD-to-MOF structure generation

Diffusion-based structure prediction with partial chemistry inputs

Stoichiometry + unit cell + PXRD to atomic coordinates

XRDSol training/evaluation benchmarks

Public experimental XRD phase-identification dataset

PXRD + composition / MOF setting to structure candidates