ORCHID data
This is the data site of ORCHID (Open Repository for CALPHAD Hypotheses, Intelligence, and Discovery, orchid-project.org). Every value carries its evidence class (experimental, model, DFT, unspecified; never mixed or averaged), its source paper and DOI, and the table row or short verbatim passage and page it was read from. Release: orchid-literature 2026-10-23 (record store db-v2.1: invariant/general v2.1.19r, text+context fixup-20261022).
Status: 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.
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- Chemical systems — 1857 pages (also Markdown): literature values, invariants, formation enthalpies, calculated phase diagrams.
- Compounds — 1467 formation-enthalpy pages with DFT comparison.
- Reporting papers — citation, DOI, systems, number of values.
- Phase registry — 1241 binary-system pages, 10,430 phases: names, structure (when the stored evidence supports an assignment under the stated tier rules), stability, TDB PHASE/CONSTITUENT statements, example DOIs.
- Bibliography — 9,570 papers ORCHID knows (read, cited as original sources, behind TDB files and assessed diagrams, discovery leads) with roles, evidence counts and typed relations; per paper and per system.
- Interactive tools: data explorer, phase diagrams, phase registry, DFT vs experiment.
Folder guide
| Path | Content |
|---|---|
| literature/ | Literature records: index.json, systems/<SYS>.json, papers.json, contexts.json, dft_parity.json, full CSV/JSONL dumps; fields in SCHEMA.md. |
| phase-diagrams/ | Calculated binary phase diagrams (pycalphad, SGTE binary collection): index.json and sgte/<TDB>.json (phase regions, invariants, grid). |
| hulls/ | Binary convex hulls: dft-mp/ (Materials Project), dft-oqmd/ (OQMD), calphad-sgte/ (assessed CALPHAD), one JSON per system. |
| phases/ | Phase registry (binary systems): registry.json (compact index) / .csv / .parquet / .jsonld, structure_types.json / .parquet, review_queue.json, CONFLICTS.md, systems/<SYS>.json (full records), pages/<SYS>.html|.md (static pages); fields in SCHEMA.md. |
| assessed-phase-assemblages/ | Assessed phase assemblages: one (T, x, P) point deep inside each named phase field of expert-drawn (assessed) binary diagrams (evidence class assessed_phase_diagram): records.jsonl.gz / .csv / .parquet, exclusions, ESPEI ZPF datasets (espei-zpf/, espei-zpf-with-tie-lines/); fields in SCHEMA.md. |
| espei/ | ESPEI datasets from the literature, one folder per evidence class (experimental/, model/, invariants/, dft/literature, dft/mp, dft/oqmd), with uncertainties and weights, plus optional tagged phase constraints (derived/invariant-brackets, derived/liquid-stability, assessed/): index.csv, references.bib, VALIDATION.md, UNCERTAINTY_SUMMARY.md, UPSTREAM_CORRECTIONS.md, dft/CALIBRATION.md; fields in SCHEMA.md. |
| bibliography/ | Bibliography: every paper ORCHID knows, with Crossref metadata, roles, evidence counts and typed relations: papers.parquet / .csv / .jsonl, edges.parquet / .csv / .jsonl, papers/<key>.json, systems/<SYS>.json, orchid-bibliography.bib / .csl.json, DOI_MISMATCHES.md, pages/ (static pages); fields in SCHEMA.md. |
| systems/ | Static pages per chemical system: <SYS>.html, <SYS>.md, <SYS>.csv. |
| compounds/ | Static pages per compound (reduced formula): <FORMULA>.html, <FORMULA>.md. |
| papers/ | Index of reporting papers. |
| parquet/ | Columnar copies of the tables, where present. |
| zenodo/ | Zenodo release metadata: one deposition record per citable dataset plus the umbrella record, with file manifests (sizes, SHA-256). |
| contributions/ | Corrections, new values, paper suggestions and TDB files contributed by pull request, with templates, checks and tests (CONTRIBUTING.md, contributions/SCHEMA.md); not part of the Zenodo records. How to contribute. |
| llms.txt, llms-full.txt | Guides for language models and agents. |
Licence and citation
Release v2026.10 is archived on Zenodo as eight citable datasets, each with its own DOI, linked by an umbrella record: ORCHID data: umbrella record of the ORCHID datasets; ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature; ORCHID-Diagrams: calculated binary phase diagrams; ORCHID-Hulls: binary convex hulls (Materials Project, OQMD, assessed CALPHAD); ORCHID-Parity: DFT-vs-experiment formation-enthalpy benchmark; ORCHID-Registry: phase registry of binary systems; ORCHID-Assemblages: assessed phase assemblages of binary systems; ORCHID ESPEI datasets: literature and database-derived thermodynamic fitting inputs; ORCHID-Bibliography: papers and typed citation relations.
Derived data: CC BY 4.0. Cite the ORCHID release (CITATION.cff) and the original source of every value you use (its paper and DOI). Quotes are short excerpts kept so that each value can be checked; they remain under the publishers' copyright and are not relicensed. Source papers, page images and full text are not redistributed. Licences of the DFT and CALPHAD sources: LICENSES.md, NOTICE.md.