Crystoria

Crystoria: A Large-Scale Crystal Dataset Linking Thermodynamic and Dynamical Stability for Materials AI

Data version 1.0.0 · Version DOI · Code

Crystoria links source-standardized and model-relaxed inorganic crystal structures to thermodynamic and harmonic lattice-dynamical quantities. It contains 2,649,640 structures: 2,516,445 source-derived structures and 133,195 explicitly generated inversion partners. Each coordinate view contains 31,997,598 atoms. Coverage is 89 elements, 219 source space groups and 1–48 atoms per source-standardized primitive cell. The released stability classes contain 1,793,353 stable, 136,992 borderline and 719,295 unstable structures under the stated harmonic thresholds.

Data access

The default records configuration supplies a searchable, one-row-per-structure catalog. The original scientific files under 01-data/ are unchanged from the DOI release. The records and elements configurations are convenience views derived from those files. All configurations use the Hugging Face split name full; the optional research split assignments are retained separately in the split column and optional_grouped_splits configuration.

from datasets import load_dataset

records = load_dataset("kexinpang/Crystoria", "records", split="full", streaming=True)
record = next(iter(records))
print(record["record_id"], record["chemical_formula_hill"], record["phonon_class_name"])

Configuration	Contents
records	Composition descriptors, scalar labels, source space group, atom count, calculation-parent identifiers and optional split assignments; one row per released structure
elements	One row per distinct (record_id, element) pair, with selected screening fields for element-specific filtering
source_structures	Original source-standardized coordinate JSON and source structure metadata
relaxed_structures	Original model-relaxed coordinate JSON
phonons, thermodynamics, relaxation	Original scalar result tables
identity, mirrors, source_observations, source_registry	Original identities, inversion relations and source attribution
source_thermodynamics	Preferred source thermodynamic observations
deduplication_aliases, supporting_calculation_parents, supporting_parent_sources	Original alias resolution and supporting calculation provenance
optional_grouped_splits	Original optional geometry-grouped split assignments

Join final record tables on record_id. Source observations are one-to-many; their row count is not the number of released structures. Supporting calculation parents are provenance entries outside the released population. Generated inversion partners have explicit coordinates and retain the scalar quantities and identifiers of their actual calculation parents.

HTTP API examples

After the Hugging Face viewer has indexed the repository, its public API supports row retrieval and filtering:

import requests

response = requests.get(
    "https://datasets-server.huggingface.co/filter",
    params={
        "dataset": "kexinpang/Crystoria",
        "config": "records",
        "split": "full",
        "where": "\"phonon_class_name\"='stable' AND \"endpoint_hull_mev_atom\"<=50",
        "offset": 0,
        "length": 10,
    },
    timeout=60,
)
response.raise_for_status()
rows = response.json()["rows"]

Use the elements configuration and the filter "element"='Li' AND "phonon_class_name"='stable' for lithium-containing structures. Filter "chemical_system"='Li-O' in records for the exact binary element set. For a single record, filter record_id in records, source_structures or relaxed_structures.

Field conventions

• chemical_formula_hill: Hill-ordered formula of the released source primitive cell, without reducing the atom counts.
• elements: alphabetically sorted distinct chemical symbols; chemical_system joins them with - and nelements counts them.
• atomic_numbers: source site order, matching the source coordinate JSON.
• spacegroup_number: the source-standardized space group.
• endpoint_hull_mev_atom: nonnegative model-relaxed hull distance in meV/atom; the signed estimate is retained separately.
• minimum_frequency_thz: signed minimum harmonic frequency in THz. The released classes use thresholds −0.10 THz and −0.30 THz.
• Coordinates contain atomic numbers, row lattice vectors in ångström and fractional site coordinates, with Cartesian positions equal to fractional @ lattice.

schema.json and data_dictionary.csv define original variables, units, null semantics and joins. HF_VIEWS.json defines the derived views. Calculation methods, configurations, figure inputs and evaluation records are available in the versioned DOI archive and the code repository.

Sources and licenses

The acquisition channels represent NIMS DXMag HeuslerDB, Alexandria, JARVIS-DFT, OQMD and Materials Project. MatterGen is an intermediate compilation and processing route for Alexandria and Materials Project material. Source releases, record identifiers and original attribution are retained in the provenance tables.

Author-produced Crystoria data are CC BY 4.0. Upstream data retain their source-specific terms and attribution. The repository's other license metadata points to the scoped attribution and license notice; it does not replace those individual terms. Original method code is supplied separately in the code repository under its stated licenses. This dataset repository contains data and documentation.

Citation

Please cite the exact data version using doi:10.5281/zenodo.23572554 and retain the source-specific attribution in LICENSES/ATTRIBUTION.md. Author and version metadata are supplied in CITATION.cff.

HF_SHA256SUMS verifies the mirrored files and convenience views. HF_MANIFEST.json records file sizes, checksums and row counts.