Thermodynamics Python Packages

coolprop

Thermophysical properties for the masses

janaf

Python wrapper for NIST-JANAF Thermochemical Tables

thermo

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

biosteam

The Biorefinery Simulation and Techno-Economic Analysis Modules

pyfluids

Simple, full-featured, lightweight CoolProp wrapper for Python

tespy

Thermal Engineering Systems in Python (TESPy). This package provides a powerful simulation toolkit for thermodynamic modeling of thermal engineering plants such as power plants, heat pumps or refrigeration machines.

thermosteam

BioSTEAM's Premier Thermodynamic Engine

neqsim

NeqSim is a library for calculation of fluid behavior, phase equilibrium and process simulation. This project is a Python interface to NeqSim.

atmoslib

Python library for atmospheric thermodynamics and microwave attenuation

blendpy

Computational toolkit for investigating thermodynamic models of alloys using first-principles calculations

pythermodb

Python Thermodynamics Databook to easily build and quickly access essential thermodynamic data.

pythermolinkdb

PyThermoLinkDB is a Python package providing a robust and efficient interface between `PyThermoDB` and other applications.

encomp

General-purpose library for engineering computations, with focus on clean and consistent interfaces.

ecape-parcel

A simple Python package that computes ECAPE values and parcel paths. Also includes irreversible adiabatic parcels, which are significantly different and more accurate than pseudoadiabatic parcels.

feos

FeOs - A Framework for Equations of State and Classical Density Functional Theory

pythermocalcdb

Python Thermodynamic Calculation Engine powered by PyThermoDB

pythermodb-settings

PyThermoDB Settings is a Python package that acts as an interface between PyThermDB and other applications, providing robust, Pydantic-based data models and configuration structures for managing thermodynamic database (ThermoDB) settings.

hyddown

Hydrogen (or other pure gas phase species) pressure vessel filling and discharge calculations

polykin

A Python library for polymerization kinetics and related chemical engineering calculations.

freepaths

Phonon Monte Carlo simulator

ilthermopy

Unofficial Python client for ILThermo 2.0 with SMILES-enriched ionic-liquid data for cheminformatics, thermodynamics, and ML workflows.

agentcard-mcp

AgentCard — standardized identity & capability schema for AI agents. Rust reference implementation: github.com/kwailapt/aevum/tree/main/crates/agent-card

pykingas

Implementation of the Revised Enskog Theory (RET) for computation of diffusion coefficients, thermal diffusion coefficients, viscosity and thermal conductivity using a range of different pair-potentials

agentcard-adapters

AgentCard — standardized identity & capability schema for AI agents. Rust reference implementation: github.com/kwailapt/aevum/tree/main/crates/agent-card