How to Use Pytherm

Commercially Available Online Web Server

Try Pytherm View Paper
Formulation & Stability Materials Modeling Formulation Phase Equilibria Solubility Thermodynamics

Use Pytherm online for UNIQUAC, classic UNIFAC, and binary solid-solubility calculations.

Pytherm evaluates liquid activities using UNIQUAC or classic UNIFAC. This service accepts explicitly supplied structural and interaction parameters and can also solve binary pure-solid saturation. No bundled parameter database or pretrained model is used.

How Pytherm Works

Choose Mode and Activity Model, then upload the model-specific Component Parameters and Interaction Parameters CSVs using the exact form headers. UNIQUAC uses tau_ij=exp(-A_ij-B_ij/T). Classic UNIFAC additionally requires Group Parameters and uses psi_ij=exp(-A_ij/T). Assign groups explicitly; molecular structures alone do not establish a UNIFAC fragmentation. Every directed off-diagonal interaction must be supplied.

Binary Solid Solubility requires two components, with the crystalline solute first, and a temperature below its melting point. It solves ln(xgamma)=-DeltaHfus/R(1/T-1/Tm). It assumes a pure solid, neglects heat-capacity corrections, and does not determine liquid-liquid phase stability. For strongly nonideal mixtures, interpret this as a candidate saturation root requiring further phase analysis.

results.csv contains activity coefficients and activities, plus solved saturation mole fractions in solid-solubility mode. summary.csv reports excess molar Gibbs energy in J/mol. Pytherm is MIT-licensed; uploaded parameters must be authorized for use. Pitzer is not enabled in this service version because its upstream electrolyte implementation needs separate validation.

What is Neurosnap?

Neurosnap is the leading platform for bioinformatics and computational science focused on expanding access to powerful modeling and simulation tools. Because many state-of-the-art machine learning systems remain complex to install, configure, and scale, Neurosnap offers a clean, browser-based workspace that removes the burden of infrastructure management, dependency conflicts, and command-line tooling.

Built for biologists, chemists, and cross-disciplinary scientists, the platform enables advanced computational workflows without requiring expertise in software engineering or cloud architecture. Researchers can launch analyses through an intuitive interface, connect programmatically through a comprehensive API, and rely on automated resource management to scale workloads efficiently. By taking care of the underlying compute and operational complexity, Neurosnap allows teams to devote their energy to scientific progress and faster iteration. Security and data protection remain foundational principles, with clear safeguards outlined in our Terms of Use and Privacy Policy to ensure your work stays protected.

Advancing Discovery with Pytherm on Neurosnap

Using Pytherm on Neurosnap could drastically accelerate liquid activity and formulation solubility screening.

  • Explicit structural and interaction parameters.
  • UNIQUAC and classic UNIFAC in one workflow.
  • Binary saturation calculations with named assumptions.
  • Sortable scientific outputs without bundled parameter tables.

How to Use Pytherm on Neurosnap

To harness the capabilities of Pytherm, researchers can follow this streamlined workflow within Neurosnap:

  1. Access Neurosnap: Start by logging in to the Neurosnap website.
  2. Select Tool: From the list of available tools, choose Pytherm.
  3. Provide Inputs: Provide all the inputs specified within the submission panel and optionally configure the tool as desired.
  4. Run Tool: Submit the Pytherm job and Neurosnap will execute it in the cloud, automatically notifying you as soon as your results are ready.
  5. Review Output: Explore your results through rich visualizations, including figures, plots, and interactive views designed to help you analyze findings with clarity and confidence.

Citations

Please cite the original work when using Pytherm in publications or research outputs.

https://github.com/PsiXYZ/pytherm

Neurosnap Inc. (2022). Neurosnap: An online platform for computational biology and chemistry. Available at: https://neurosnap.ai/

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