PXRD to crystal structure

Direct PXRD

Hybrid ab initio structure solution from experimental PXRD

Direct PXRD

Runnable inference resources for Ab-PXRD-Solver

Direct PXRD

Hybrid generation, matching, relaxation, and refinement workflow

Powder-derived input

Learned powder-pattern indexing and extinction-group prediction

Direct PXRD

Crystal system, space group, and lattice prediction from PXRD

Direct PXRD

Crystal-system, space-group, and lattice benchmark

Direct PXRD

High-throughput multiphase assignment and anomaly triage

Direct PXRD

Probabilistic ranking and trust assessment for PXRD interpretations

Multimodal with PXRD

Agent-driven powder-diffraction analysis and refinement workflow

Direct PXRD

Composition-aware PXRD-to-structure diffusion solver

Powder-derived input

Agent-assisted crystal-system and lattice prediction from PXRD peaks

Supporting resources

Retained as supporting structure substrate because deCIFer evaluates on about 8,200 periodic CHILI-100K CIFs and calculates Bragg PXRD from them. CHILI's own Debye-equation XRD channel describes finite-cluster total scattering and is not the in-scope pathway

Powder-derived input

Peak-list-conditioned CIF candidate generator

Powder-derived input

Runnable inference resources for CrystaLLM-π

Supporting resources

COD is primarily an open crystal-structure database used by SIMPOD and XRD-Rust for simulated-PXRD generation and by xrdkit for candidate search. Structure factors or powder diffractograms are optional per-entry deposits, so this row does not claim a defined experimental-PXRD subset

Direct PXRD

PXRD + composition information to electron density or structure

Direct PXRD

End-to-end PXRD-to-CIF pipeline

Direct PXRD

Runnable inference resources for Crystalyze

Multimodal with PXRD

Multimodal crystal-structure generator with partial-occupancy support

Direct PXRD

Search-and-refine phase identification

Direct PXRD

PXRD-conditioned CIF token generation

Direct PXRD

Runnable inference resources for deCIFer

Direct PXRD

Benchmark for single- and multiphase identification and refinement

Direct PXRD

PXRD-conditioned text generation for CIF-like crystal descriptions

Direct PXRD

Runnable inference resources for DiffractGPT

Direct PXRD

Reference-library phase identification with refinement

Direct PXRD

Experimental benchmark for library-based phase identification

Direct PXRD

Agent-orchestrated end-to-end PXRD analysis

Multimodal with PXRD

Rietveld refinement and diffraction analysis

Direct PXRD

Hypothetical MOF benchmark used by XtalNet

Direct PXRD

Crystal-system and space-group classification from one-dimensional simulated powder XRD patterns, with ranked phase retrieval and explanations

Direct PXRD

Invariant-representation unit-cell predictor

Supporting resources

JARVIS-DFT supplies computed structures and JARVIS-Tools supplies XRD simulation; this is supporting infrastructure rather than a standalone PXRD benchmark. DiffractGPT reports training on simulated patterns from JARVIS-DFT structures

Multimodal with PXRD

Integrated powder-diffraction refinement and total-scattering utility

Direct PXRD

Automated phase retrieval, refinement, and quantification workflow

Direct PXRD

Materials Project subset with calculated PXRD

Direct PXRD

Open experimental PXRD database

Direct PXRD

Open experimental PXRD collection hosted by Bin Cao: 261 selected, labeled samples from opXRD's 499-pattern HKUST-B set plus additional patterns retrieved from the literature. Patterns were filtered for low noise and narrow resolved peaks, then background-subtracted; the card recommends curated opXRD or RRUFF releases for standardized benchmarking. The XCCP paper cites this collection as an experimental data artifact

Direct PXRD

Multi-phase PXRD decomposition

Direct PXRD

Autoregressive phase-set identification from mixed PXRD

Powder-derived input

Phase prediction from indexed powder-derived structure-factor amplitudes with a known unit cell and space group; not raw-profile PXRD-to-structure inference

Direct PXRD

Historical experimental PXRD collection

Direct PXRD

Recipe-driven diffraction refinement interface

Direct PXRD

Large-scale benchmark for PXRD-to-structure learning

Direct PXRD

PXRD-conditioned generation with optional composition constraints

Direct PXRD

Formula-aware finite-size PXRD to atomic structure candidates

Direct PXRD

Runnable inference resources for PXRDnet

Direct PXRD

Joint PXRD-crystal representation and retrieval model

Direct PXRD

PXRD simulation from CIF / structure

Multimodal with PXRD

Whole-pattern effect modelling, PXRD simulation/decomposition, and structure/profile preprocessing

Multimodal with PXRD

Neural screening with Rietveld-verified phase analysis

Direct PXRD

CNN-assisted FullProf Rietveld workflow

Multimodal with PXRD

Leakage-controlled, single-phase structure-retrieval benchmark with prototype- and composition-held-out splits. On its 492-candidate prototype-held-out PXRD library, the preprint reports Recall@10 of 78.5% for simulated queries but 5.3% for measured queries from the same baseline; model-free masked correlation reaches 82.8%. The MIT/CC-BY-4.0 release includes per-query protocols, results, a miniature smoke test, and checkpoints, but opXRD/RRUFF-derived measured arrays must be rebuilt under their source terms. The bundled 104-query smoke test passed in this audit; full-data results were checked against release metadata but not rerun

Direct PXRD

Experimental or simulated PXRD to crystal structure

Direct PXRD

Large theoretical corpus with experimental evaluation

Multimodal with PXRD

Reference mineral Raman/XRD data

Direct PXRD

COD-derived PXRD ML benchmark

Direct PXRD

Large crystal-symmetry prediction benchmark

Direct PXRD

PXRD / structure tokens to 3D crystal generation

Direct PXRD

Runnable inference resources for Uni3DAR

Direct PXRD

Contrastive PXRD-candidate matching and space-group identification

Direct PXRD

Prior-free multiphase pattern decomposition

Direct PXRD

Interpretable single- and multi-phase PXRD search-match tool

Direct PXRD

Neural search-match / structure identification from PXRD

Direct PXRD

Simulated database and RRUFF-MP matching benchmark

Direct PXRD

Fast PXRD simulation

Direct PXRD

Prior-guided PXRD-to-MOF structure generation

Multimodal with PXRD

Benchmark for powder-diffraction reasoning and executable workflows

Direct PXRD

Diffusion-based structure prediction with partial chemistry inputs

Direct PXRD

Python toolkit for PXRD ingestion, matching, and refinement automation

Direct PXRD

Stoichiometry + unit cell + PXRD to atomic coordinates

Direct PXRD

Runnable inference resources for XRDSol

Direct PXRD

XRDSol training/evaluation benchmarks

Direct PXRD

Browser-based PXRD simulation and phase-pattern comparison

Direct PXRD

Public experimental XRD phase-identification dataset

Direct PXRD

PXRD- and composition-conditioned crystal candidate generator