# ORCHID data > ORCHID data: 73,542 literature values (invariant reactions, phase transitions, phase compositions, thermochemical and structural data) from 1,321 papers, 2,722 calculated binary phase diagrams and DFT/CALPHAD convex hulls; CC BY 4.0. HTML: https://data.orchid-project.org/ · Markdown: https://data.orchid-project.org/index.md This is the data site of ORCHID (Open Repository for CALPHAD Hypotheses, Intelligence, and Discovery, [orchid-project.org](https://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. ## Browse without JavaScript - [Chemical systems](https://data.orchid-project.org/systems/index.html) — 1857 pages (also [Markdown](https://data.orchid-project.org/systems/index.md)): literature values, invariants, formation enthalpies, calculated phase diagrams. - [Compounds](https://data.orchid-project.org/compounds/index.html) — 1467 formation-enthalpy pages with DFT comparison. - [Reporting papers](https://data.orchid-project.org/papers/index.html) — citation, DOI, systems, number of values. - [Phase registry](https://data.orchid-project.org/phases/pages/index.html) — 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](https://data.orchid-project.org/bibliography/pages/index.html) — 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](https://orchid-project.org/data-explorer/), [phase diagrams](https://orchid-project.org/phase-diagrams/), [phase registry](https://orchid-project.org/phases/), [DFT vs experiment](https://orchid-project.org/dft-parity/). ## Folder guide Table: Folders of the data site | Path | Content | |---|---| | [literature/](https://data.orchid-project.org/literature/SCHEMA.md) | Literature records: index.json, systems/\.json, papers.json, contexts.json, dft_parity.json, full CSV/JSONL dumps; fields in SCHEMA.md. | | [phase-diagrams/](https://data.orchid-project.org/phase-diagrams/index.json) | Calculated binary phase diagrams (pycalphad, SGTE binary collection): index.json and sgte/\.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/](https://data.orchid-project.org/phases/SCHEMA.md) | Phase registry (binary systems): registry.json (compact index) / .csv / .parquet / .jsonld, structure_types.json / .parquet, review_queue.json, CONFLICTS.md, systems/\.json (full records), pages/\.html\|.md (static pages); fields in SCHEMA.md. | | [assessed-phase-assemblages/](https://data.orchid-project.org/assessed-phase-assemblages/README.md) | 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/](https://data.orchid-project.org/espei/README.md) | 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/](https://data.orchid-project.org/bibliography/README.md) | Bibliography: every paper ORCHID knows, with Crossref metadata, roles, evidence counts and typed relations: papers.parquet / .csv / .jsonl, edges.parquet / .csv / .jsonl, papers/\.json, systems/\.json, orchid-bibliography.bib / .csl.json, DOI_MISMATCHES.md, pages/ (static pages); fields in SCHEMA.md. | | [systems/](https://data.orchid-project.org/systems/index.html) | Static pages per chemical system: \.html, \.md, \.csv. | | [compounds/](https://data.orchid-project.org/compounds/index.html) | Static pages per compound (reduced formula): \.html, \.md. | | [papers/](https://data.orchid-project.org/papers/index.html) | 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](https://orchid-project.org/contribute/). | | [llms.txt](https://data.orchid-project.org/llms.txt), [llms-full.txt](https://data.orchid-project.org/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](https://doi.org/10.5281/zenodo.23736065); [ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature](https://doi.org/10.5281/zenodo.23735569); [ORCHID-Diagrams: calculated binary phase diagrams](https://doi.org/10.5281/zenodo.23735859); [ORCHID-Hulls: binary convex hulls (Materials Project, OQMD, assessed CALPHAD)](https://doi.org/10.5281/zenodo.23735891); [ORCHID-Parity: DFT-vs-experiment formation-enthalpy benchmark](https://doi.org/10.5281/zenodo.23735943); [ORCHID-Registry: phase registry of binary systems](https://doi.org/10.5281/zenodo.23735970); [ORCHID-Assemblages: assessed phase assemblages of binary systems](https://doi.org/10.5281/zenodo.23735996); [ORCHID ESPEI datasets: literature and database-derived thermodynamic fitting inputs](https://doi.org/10.5281/zenodo.23735788); [ORCHID-Bibliography: papers and typed citation relations](https://doi.org/10.5281/zenodo.23736021). Derived data: CC BY 4.0. Cite the ORCHID release ([CITATION.cff](https://data.orchid-project.org/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](https://data.orchid-project.org/LICENSES.md), [NOTICE.md](https://data.orchid-project.org/NOTICE.md). ## Please cite - R. Arróyave, J. Saal, D. Shin, ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature (version 2026.10; Version 1, machine-extracted), Zenodo (2026). https://doi.org/10.5281/zenodo.23735569 - R. Arróyave, J. Saal, D. Shin, ORCHID-Diagrams: calculated binary phase diagrams (version 2026.10), Zenodo (2026). https://doi.org/10.5281/zenodo.23735859 - R. Arróyave, J. Saal, D. Shin, ORCHID-Hulls: binary convex hulls (Materials Project, OQMD, assessed CALPHAD) (version 2026.10), Zenodo (2026). https://doi.org/10.5281/zenodo.23735891 - R. Arróyave, J. Saal, D. Shin, ORCHID-Parity: DFT-vs-experiment formation-enthalpy benchmark (version 2026.10; Version 1, machine-extracted), Zenodo (2026). https://doi.org/10.5281/zenodo.23735943 - R. Arróyave, J. Saal, D. Shin, ORCHID-Registry: phase registry of binary systems (version 2026.10; Version 1, machine-extracted), Zenodo (2026). https://doi.org/10.5281/zenodo.23735970 - R. Arróyave, J. Saal, D. Shin, ORCHID-Assemblages: assessed phase assemblages of binary systems (version 2026.10; Version 1, machine-extracted), Zenodo (2026). https://doi.org/10.5281/zenodo.23735996 - R. Arróyave, J. Saal, D. Shin, ORCHID ESPEI datasets: literature and database-derived thermodynamic fitting inputs (version 2026.10; Version 1, machine-extracted), Zenodo (2026). https://doi.org/10.5281/zenodo.23735788 - R. Arróyave, J. Saal, D. Shin, ORCHID-Bibliography: papers and typed citation relations (version 2026.10; Version 1, machine-extracted), Zenodo (2026). https://doi.org/10.5281/zenodo.23736021 - R. Arróyave, J. Saal, D. Shin, ORCHID data: umbrella record of the ORCHID datasets (version 2026.10; Version 1, machine-extracted), Zenodo (2026). https://doi.org/10.5281/zenodo.23736065 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). 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. ```bibtex @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} } ``` --- Derived data CC BY 4.0 ([licence](https://creativecommons.org/licenses/by/4.0/)): cite ORCHID ([CITATION.cff](https://data.orchid-project.org/CITATION.cff)) and the original sources. 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. Field reference: [SCHEMA.md](https://data.orchid-project.org/literature/SCHEMA.md). Machine-readable guide: [llms.txt](https://data.orchid-project.org/llms.txt). Found an error? The report link of a value (Markdown: its id, ORC-..., in the Location column) opens a pre-filled GitHub issue, https://github.com/orchid-calphad/orchid-data/issues/new?template=report-value-error.yml&record_id=\, carrying only the record id, source and value; [how to contribute](https://orchid-project.org/contribute/).