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)

pyfluids

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.

biosteam

The Biorefinery Simulation and Techno-Economic Analysis Modules

neqsim

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

thermosteam

BioSTEAM's Premier Thermodynamic Engine

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.

encomp

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

pythermocalcdb

Python Thermodynamic Calculation Engine powered by PyThermoDB

pythermolinkdb

A Python interface for connecting PyThermoDB to other applications and integrating thermodynamic data.

watereos

Thermodynamic equations of state for supercooled water

feos

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

atmoslib

Python library for atmospheric thermodynamics and microwave attenuation

freepaths

Monte Carlo simulator of phonon and heat transport in nanostructures

pythermodb-settings

PyThermoDB-Settings, providing robust, Pydantic-based data models and configuration structures.

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.

chem-eq-calculator

Advanced chemical equilibrium calculations with NASA CEA2 integration

ugropy

A Python library designed to swiftly and effortlessly obtain the UNIFAC-like groups from molecules by their names and subsequently integrate them into inputs for thermodynamic libraries. UNIFAC, PSRK, Joback, and Abdulelah-Gani models are implemented.

polykin

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

carnopy

Synthetic thermophysical property dataset generation from thermodynamic databases and simulation backends for physics-informed ML surrogate models.

co2-eos

Differentiable CO₂ thermodynamic properties in JAX. Pure-JAX Span-Wagner equation of state — JIT-compiled, vmappable, and fully differentiable via jax.grad. Phase-aware solvers robust through the critical point. Allows GPU speedup over CoolProp for CO₂.