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

CoolProp wrapper for Python

thermosteam

BioSTEAM's Premier Thermodynamic Engine

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.

neqsim

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

pythermodb-settings

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

encomp

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

hea-bench

Free high-entropy alloy (HEA) and high-entropy oxide calculator: mixing entropy, atomic-size mismatch, VEC, Miedema enthalpy, and the canonical empirical phase-prediction rules. Python library, browser app, desktop app, and MCP server.

gnnpcsaftpropertypackage

GNNPCSAFT CAPE-OPEN Property Package

hensmith

Heat Exchanger Network Synthesis, Modeling, Integration, Thermodynamics, and Heuristics

feos

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

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.

gnnepcsaft

GNNPCSAFT Project

gnnepcsaft-mcp-server

Model Context Protocol server for GNNPCSAFT tools

pythermolinkdb

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

pythermodb

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

blendpy

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

atmoslib

Python library for atmospheric thermodynamics and microwave attenuation

freepaths

Monte Carlo simulator of phonon and heat transport in nanostructures

calphad-io

Read, write and validate CALPHAD thermodynamic databases (Thermo-Calc .TDB, ChemSage .DAT). Zero dependencies.

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.