Open-Source Software in Chemistry

Click for Fall 2023 ACS CATL Open Source Workshops Descriptions and Registration

Click on a Software Name For More Information

RMG & RMG-Cat: Reaction mechanism generator for gas-phase, liquid-phase, and heterogenous catalysis and surface reaction systems

ARC: Automated Refinement of Chemical Kinetic Models

Catalysis-hub.org: Accessing Computational and Experimental Data in Python

KMCOS: Kinetic Monte Carlo of Systems

SPARC: Real space density functional theory for large length and time scales

TAPsolver: Simulating and analyzing transient kinetic experiments

CATS: Open-source Framework for Catalysis Modeling and Simulation

Cantera: Modeling chemical kinetic processes

PEUQSE: Bayesian Parameter Estimation for Comparing Observations and Predictions

MSRESOLVE: Quantative Extractions of Concentrations from Mass Spectrometry Without Reference Patterns

Click for Workshop Participant Installation Instructions (Fall 2022)

Click for List of Software Workshops and Registration

• ACS Meeting Webpage