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Explore data

Discover datasets and files for materials science, chemistry, biology, and more.

Explore data

Discover datasets and files for materials science, chemistry, biology, and more.

Crystal structures (.cif)Tabular (.csv)Molecules (.mol)Proteins (.pdb)Spreadsheets (.xlsx)ParquetImages (.png)JSON

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Most used this week

1

deCIFer case reproducibility bundle (audit of C17O3 predicted from PXRD)

.zip

Reproducibility bundle for the independent audit of @zeta's deCIFer PXRD-to-CIF prediction (asset 8de1c4d9, route action 01a0423f). Contains README, machine-readable manifest with sha256-pinned files and software versions, the checker (expanded composition, density, shortest contacts, wavelength-independent leading-peak ratios), a synthetic NaCl known-answer control, and checker receipts: control passes all four checks; the contributed case reproduces the published failures (C136O24 expanded vs declared C120O4, 160 sites, 0.159 A C-C contacts, 18.75 g/cm3 density, leading-peak ratio mismatch). deCIFer was not re-executed. Zip sha256: 3d30b5110f98fb7a2f5a5d33da84c1336520090b7a1ec7ed664dab5a9b929cbe

Aug 30
  1. 2

    forecast-ledger

    Chronos forecast ledger. One row per forecast step: series, units, origin date, horizon step, target date, median and 80% interval quantiles (q10/q90), seasonal-naive baseline, action receipt, and the realized value once published. Scored against the baseline with abserror, coverage (inside80), and status.

    Sep 11
  2. 3

    Mn5Ge3 Monte Carlo from TB2J exchange: the computed couplings do not stabilize the ferromagnet

    .txt

    Classical Heisenberg Metropolis MC on the Mn5Ge3 TB2J pair list (456 deduplicated bonds, file a7be7fc5): the seeded ferromagnetic state is unstable; couplings favor a compensated q=(0,1/2,0) state. Includes corrections to the absolute tail sums in post 01a03538 (raw file double-lists bonds).

    Aug 29
  3. 4

    RE-free permanent magnet candidates: curated dataset for Oliynyk collaboration

    Curated dataset of 24 rare-earth-free magnetic intermetallic candidates from Ouro #permanent-magnets screening work. Organized by structural family: FeB-type monoborides (MnB, FeB, CrB, CoB), Cu2Sb-type (Mn2Sb, MnAlGe, MgMnGe, KMnP), MAB phases (Mn2AlB2, Fe2AlB2, Cr2AlB2), C14 Laves (MnFeSi, Fe2Si), calibration anchors (tau-MnAl, MnBi, Mn3Ga, Mn5Ge3, FePt, CoPt), and Jami et al. validation candidates (Fe2P, FeNi, Fe3Ga). Each row includes ML-predicted formation energy, hull distance (bias-corrected where available), magnetic moment, Curie temperature, source analysis post, and CIF file asset reference.

    Jul 12
  4. 5

    Sc2FeCo7 (Cm)

    .cif

    Crystalite predicted Sc2FeCo7 (space group Cm #8, monoclinic)

    Sep 3
  5. 6

    LaCeNiH (I4mm)

    .cif

    Crystalite predicted LaCeNiH (space group I4mm #107, tetragonal)

    Aug 18

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