The Rareytec platform is built on openly-licensed software and data. This page lists every external component we use, its license, and the citation it requires.
| Component | License | Use |
|---|---|---|
| Python | PSF License | Runtime language |
| RDKit | BSD-3-Clause | Cheminformatics: structure parsing, InChIKey, formula, 2D depiction |
| ugropy | MIT | UNIFAC / Dortmund group fragmentation from SMILES (ILP set-cover assignment) |
| thermo / chemicals / fluids | MIT | Build-time verified source for published UNIFAC parameters and independent validation oracle (Caleb Bell) |
| NumPy | BSD-3-Clause | Numerics |
| Flask / Jinja2 / Werkzeug | BSD-3-Clause | Web framework + templating + auth hashing |
| Bootstrap | MIT | User-interface layout |
| Plotly.js | MIT | σ-profile and VLE charts |
| PubChemPy | MIT | Chemical-name resolution via PubChem |
σ-profiles and σ-surfaces (COSMO-SAC cavity segments), dipole moments and molecular descriptors for the 53,078-component registry. Bundled (preinstalled) with the platform.
Cite: Jirasek et al., “CHAOS — A Consistent Large-scale Database for Sigma-Profiles and Other Molecular Descriptors,” arXiv:2511.19002; Zenodo doi:10.5281/zenodo.17691924. Licensed under CC-BY-4.0 (creativecommons.org/licenses/by/4.0/). Modified by Rareytec: indexed and reformatted into the component registry, with σ-profiles and cavity segments extracted for property prediction and 3-D visualisation. link
Experimental thermophysical data (VLE, density, viscosity, activity coefficients, excess properties, …) shown alongside predictions and used for validation. Bundled (preinstalled) with the platform; every data set keeps its original literature citation and DOI.
Cite: Data from the NIST/TRC ThermoML Archive (doi:10.18434/mds2-2422), a work of the U.S. Government not subject to copyright in the United States and distributed by NIST for reuse. Archive/format: Chirico, Frenkel, Diky et al., “ThermoML: An XML-Based Approach for Storage and Exchange of Experimental and Critically Evaluated Thermophysical and Thermochemical Property Data,” J. Chem. Eng. Data. The underlying measurements are credited to their respective authors through the per-data-set citation shown with each set. link
Chemical identity — resolving names to structures.
Cite: Kim et al., “PubChem 2023 update,” Nucleic Acids Res. 2023, 51, D1373. link
Activity-coefficient model — original parameter set.
Cite: Hansen, Rasmussen, Fredenslund, Schiller, Gmehling, Ind. Eng. Chem. Res. 1991, 30, 2352–2355. Fredenslund, Jones, Prausnitz, AIChE J. 1975, 21, 1086.
Activity-coefficient model — published modified-UNIFAC (Dortmund) parameter matrix.
Cite: Constantinescu & Gmehling, “Further Development of Modified UNIFAC (Dortmund): Revision and Extension 6,” J. Chem. Eng. Data 2016, 61, 2738. Also in Gmehling, Kolbe, Kleiber, Rarey, “Chemical Thermodynamics for Process Simulation,” free companion site chemthermo.ddbst.com.
Activity-coefficient model — NIST critically-evaluated parameter set (89 main groups, 984 interactions).
Cite: Kang, Diky, Frenkel, “New modified UNIFAC parameters using critically evaluated phase equilibrium data,” Fluid Phase Equilibria 388 (2015) 128–141; doi:10.1016/j.fluid.2014.12.042.
Activity-coefficient model — machine-learning completion of the published original-UNIFAC parameter table.
Cite: Hayer, Wendel, Mandt, Hasse, Jirasek, “Advancing thermodynamic group-contribution methods by machine learning: UNIFAC 2.0,” Chemical Engineering Journal 504 (2025) 158667; arXiv:2408.05220.
SMILES → UNIFAC / Dortmund subgroup assignment.
Cite: ugropy: an optimal functional-group identification package, Ind. Eng. Chem. Res. 2025; doi:10.1021/acs.iecr.5c02552.
These are not bundled and never redistributed by Rareytec. If your organisation already holds a license, they can be connected on your own installation and read live under that license — their data never enters our database or a delivered build.
If your organisation owns a TDE license, its experimental SOURCE archive (compounds, references, pure & binary measurements) can be imported as a private data source on your installation. Import feasibility has been verified — TDE's database is technically readable (older versions are a Microsoft Access/Jet file; newer ones via the Access database engine).
Import feasibility verified.
If your organisation is entitled to DIPPR, its pure-component constants and temperature-dependent correlations can be connected as a private source under your license.
Not yet tested — import from the DIPPR distribution format has not been verified.
If your organisation holds a DDB license, its experimental phase-equilibrium, excess-property and pure-component data can be connected as a private source under your license — read live on your installation and shown alongside our predictions.
Not yet tested — import from the DDB distribution format has not been verified, and connection is subject to the terms of your DDB license.
Proprietary, paywalled commercial databases whose licenses restrict USE — not merely redistribution. To keep the platform’s data provenance clean and unencumbered we do not use them for any purpose, including internal development or validation. DIPPR data, where a user is entitled to it, is accessed only per-user under that user’s own license and is never stored in our database.
We use the PUBLISHED modified-UNIFAC (Dortmund) parameter table (J. Chem. Eng. Data 2016 revision; free companion download of the Gmehling et al. textbook) — see Model parameters above. What we do NOT use is the consortium-only complete/current commercial matrix distributed by DDBST to members, nor the Dortmund Data Bank experimental databank.
Last reviewed 2026-06-16. If you believe a source is mis-attributed, contact Rareytec.