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informedxrd
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informedxrd-benchmarks

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Other
Languages:
English
Tags:
materials-science
x-ray-diffraction
crystallography
benchmark
neurips
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metadata 
language: en
license: cc-by-4.0
task_categories:
  - other
tags:
  - materials-science
  - x-ray-diffraction
  - crystallography
  - benchmark
  - neurips

InformedXRD Benchmarks

This Hugging Face dataset repository hosts the NeurIPS Evaluations & Datasets artifact release associated with InformedXRD.

Contents

This dataset repo contains:

  • the frozen RRUFF-473 benchmark payload
  • the frozen RRUFF-325 benchmark payload
  • a small reviewer subset with compact precomputed inference outputs
  • a compact aggregate extinction-group prior for calibration
  • manifests and metadata needed to reproduce the benchmark definition

It does not contain:

  • training code
  • the broader PRX archival release
  • model checkpoints
  • raw ICSD structures, raw diffraction records, or large synthetic training corpora

Why these benchmarks exist

The paper's main benchmark contribution is not raw scale. It is a reproducible, auditable evaluation surface for real PXRD symmetry classification:

  • RRUFF-473 retains hard real-data cases and supports broad robustness analysis
  • RRUFF-325 is the cleaner downstream subset used for controlled calibration and error-structure analysis

Both benchmarks are tied to explicit curation logic and frozen artifact manifests.

Intended use

These datasets are intended for:

  • extinction-group evaluation on real powder diffraction patterns
  • hierarchy-aware rescoring of model predictions
  • benchmarking Top-k, prior-baseline, and stratified evaluation claims

The reviewer prior files contain only rounded aggregate extinction-group probabilities/log-priors and seen-class flags. They do not contain raw ICSD structures, formulas, atomic coordinates, raw diffraction records, or per-structure records. The larger trainready corpus used to derive that aggregate prior is not redistributed.

They are not intended as general-purpose training corpora.

Croissant metadata

Hugging Face auto-generates core Croissant metadata for supported dataset repos. Because this artifact is distributed primarily as HDF5 plus CSV/JSON sidecars, the release also includes a self-contained Croissant JSON-LD file with core file metadata and Responsible AI fields at metadata/croissant_rai.jsonld.

Companion assets

The associated code, manifests, and reviewer notebooks live in the separate anonymous GitHub reproducibility repo:

The associated model checkpoints live in the separate Hugging Face model repo:

Release Status

This repository is intended to be a frozen reviewer-facing artifact. Future corrections, if any, should be versioned explicitly rather than silently replacing the submitted benchmark payloads.