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ORCHID

Version 1, machine-extracted: values were read by language-model readers constrained to quote their source and checked automatically, and the release was then audited on the printed pages by adversarial audits, an independent second review of fit-facing records and a preliminary human review of a frozen sample. Flags such as accepted and ESPEI-ready record screening results, not certification; known issues are listed in the release notes.

Literature data: phase equilibria and thermochemistry from published papers

Dataset ORCHID-Values. Values read from the papers behind open CALPHAD assessments: invariant reactions, phase transitions, phase compositions, enthalpies, heat capacities, activities and lattice parameters. Each value carries its evidence class, units and conditions, the citation and DOI of the work it comes from, and the sentence or table row that backs it. Open the explorer · DFT vs experiment (formation enthalpies against Materials Project and OQMD).

…loading counts

By evidence class

ClassRecordsAccepted

Classes are never mixed or averaged. Model values are linked to the exact TDB file (path and SHA-256) when the link is unambiguous.

By property

Property groupRecords

By source type

Read fromRecords

Coverage

How the data were made

Files

FileContent
index.jsonTotals and, per chemical system, counts by evidence class and property group and the file list
data/literature/systems/<SYS>.jsonOne file per system (e.g. AL-NI.json): records plus the papers, contexts, tables/passages and TDB links they reference
orchid-literature.csv.gz · .jsonl.gzAll records in one file
papers.json · contexts.jsonBibliography (citation, DOI, year, title) and per-paper experimental context
SCHEMA.mdEvery field documented
dft_parity.jsonFormation enthalpies (kJ/mol-atom) paired with the lowest-energy Materials Project and OQMD entry at the same composition, never averaged; matching rules, exclusion counts and per-source statistics (viewer)

Related datasets

DatasetContent
ORCHID ESPEI datasets8,589 ESPEI 0.9.1 datasets: 6,453 (12,513 values) built from these literature values and from DFT, one folder per evidence class, each value with its observation id, source DOI, uncertainty and ESPEI weight (index.csv, validation)
ORCHID-Bibliography9,570 papers: the papers read, the works their values cite, the assessments behind the TDB files and the evaluations behind the assessed diagrams, with Crossref metadata, evidence counts and 60,235 typed relations (papers.parquet, edges.parquet, DOI checks)
ORCHID-Registry10,430 phases of 1,241 binary systems, linking the phase labels of these values to CALPHAD models and structures
ORCHID-Assemblages23,129 points in 2,178 expert-drawn (assessed) binary diagrams: a separate evidence class, never mixed with these values

Licence

The derived data (values, units, conditions, phases, compositions, evidence classes, methods, citations) are released under CC BY 4.0: please credit ORCHID and the original papers, whose DOIs are in every record. Each quote is a short excerpt kept only so that a value can be checked against its source; it remains under the publisher’s copyright and is not relicensed. The source papers, page images, figure or table crops and full text are not redistributed; read them at the publisher through the DOI.

Please cite

Release v2026.10 is archived on Zenodo as eight datasets, each with its own DOI, linked by the umbrella record ORCHID data. Cite the dataset you use and the umbrella record, and the original paper of every value you use (fields paper and cited_sources). Every JSON file carries the same citation in a top-level cite_as object; CITATION.txt sits beside the CSV.

Also cite the original source of every value you use (paper_citation / paper_doi, and cited_dois for values the paper cites from earlier work); B. Hallstedt, The SGTE collection of binary datasets, Calphad 89 (2025) 102833, https://doi.org/10.1016/j.calphad.2025.102833 (CC BY 4.0), and the original assessment named in each file; A. Jain et al., The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials 1 (2013) 011002, https://doi.org/10.1063/1.4812323 (CC BY 4.0); J. E. Saal et al., JOM 65 (2013) 1501, https://doi.org/10.1007/s11837-013-0755-4 and S. Kirklin et al., npj Comput. Mater. 1 (2015) 15010, https://doi.org/10.1038/npjcompumats.2015.10 (CC BY 4.0); G. Kim, S. V. Meschel, P. Nash, W. Chen, Experimental formation enthalpies for intermetallic phases and other inorganic compounds, Scientific Data 4 (2017) 170162, https://doi.org/10.1038/sdata.2017.162; for every diagram used, its original evaluation (citations[role=original_evaluation], DOI where matched) and H. Okamoto, Desk Handbook: Phase Diagrams for Binary Alloys, 2nd ed., ASM International (2010) as the compilation; the original source of every value you use (each dataset's `reference` / `bibtex`, references.bib; index.csv lists the DOIs); the papers themselves when you use their data (doi / citation of each bibliography record).

@misc{orchid_literature_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735569},
  url       = {https://doi.org/10.5281/zenodo.23735569},
  note      = {Version 1, machine-extracted}
}

@misc{orchid_phase_diagrams_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Diagrams: calculated binary phase diagrams}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735859},
  url       = {https://doi.org/10.5281/zenodo.23735859}
}

@misc{orchid_hulls_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Hulls: binary convex hulls (Materials Project, OQMD, assessed CALPHAD)}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735891},
  url       = {https://doi.org/10.5281/zenodo.23735891}
}

@misc{orchid_dft_benchmark_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Parity: DFT-vs-experiment formation-enthalpy benchmark}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735943},
  url       = {https://doi.org/10.5281/zenodo.23735943},
  note      = {Version 1, machine-extracted}
}

@misc{orchid_phase_registry_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Registry: phase registry of binary systems}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735970},
  url       = {https://doi.org/10.5281/zenodo.23735970},
  note      = {Version 1, machine-extracted}
}

@misc{orchid_assessed_assemblages_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Assemblages: assessed phase assemblages of binary systems}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735996},
  url       = {https://doi.org/10.5281/zenodo.23735996},
  note      = {Version 1, machine-extracted}
}

@misc{orchid_espei_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID ESPEI datasets: literature and database-derived thermodynamic fitting inputs}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735788},
  url       = {https://doi.org/10.5281/zenodo.23735788},
  note      = {Version 1, machine-extracted}
}

@misc{orchid_bibliography_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Bibliography: papers and typed citation relations}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23736021},
  url       = {https://doi.org/10.5281/zenodo.23736021},
  note      = {Version 1, machine-extracted}
}

@misc{orchid_data_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID data: umbrella record of the ORCHID datasets}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23736065},
  url       = {https://doi.org/10.5281/zenodo.23736065},
  note      = {Version 1, machine-extracted}
}

Machine-readable: Croissant metadata · llms.txt. Site content: MIT; literature data: CC BY 4.0.