Chemical Engineering Python Packages

fluids

Fluid dynamics component of Chemical Engineering Design Library (ChEDL)

thermo

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

biosteam

The Biorefinery Simulation and Techno-Economic Analysis Modules

thermosteam

BioSTEAM's Premier Thermodynamic Engine

ht

Heat transfer component of Chemical Engineering Design Library (ChEDL)

openpectus

Pectus is a process control system for Unit Operations such as filtration, chromatography, precipitation, solubilization and refolding. Pectus implements a language called P-code which is used to write methods and control components on the Unit Operation.

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.

feos

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

pythermocalcdb

Python Thermodynamic Calculation Engine powered by PyThermoDB

massivechem

MASSIVEChem is a pip-installable package centred around mass spectrometry

chemics

A Python package for chemical engineering

gascompressibility

Gas compressibility z-factor calculator package in Python

pathsim-chem

PathSim Chemical Engineering Toolbox

pythermomodels

PyThermoModels is an open-source Python package designed to facilitate thermodynamic modeling and calculations. This package provides a comprehensive and user-friendly interface to popular thermodynamic models, enabling quick and accurate estimation of key properties.

pycuc

Python Custom Unit Converter (PyCUC)

cosmopharm

Predictive modeling for drug-polymer compatibility in pharmaceutical formulations using COSMO-SAC.

pythermocalcdb-nasa

A NASA-polynomial thermochemistry engine for reaction and equilibrium calculations.

pyreactlab-core

PyReactLab-Core is the core foundation of the PyReactLab ecosystem, offering shared data structures and algorithms for chemical reaction representation, stoichiometry, and reaction analysis.

catkit

General purpose tools for high-throughput catalysis.

polykin

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

pymemsim-mcp

PyMemSim-MCP is an MCP-enabled extension of PyMemSim that integrates model-source-driven thermodynamic data with membrane process simulations.It enables LLMs and agents to interact with membrane models through standardized, machine-readable inputs, ensuring unit consistency, reproducibility, and reliable AI-assisted workflows.

pyreactlab

Analyze reactions and evaluate thermodynamic feasibility.

dwsimopt

The 'dwsimopt' is a Python library that automates DWSIM simulations for process optimization.