Software tools developed in our group
Our group develops and maintains several code bases to support our research goals.
All of these tools are made open-source for the benefit of the entire chemical kinetics scientific community.
ARC’s mission is to provide the kinetics community with a well-documented and extensible code base for automatically calculating species thermochemistry and reaction rate coefficients. ARC has many advanced features, yet at its core it is simple: It accepts 2D graph representations of chemical species (i.e., SMILES, InChI, or RMG’s adjacency list), and automatically executes, tracks, and processes relevant electronic structure calculation jobs on user-defined server\s. The principal outputs of ARC are thermodynamic properties (H, S, Cp) and high-pressure limit kinetic rate coefficients of species and reactions of interest.
Source code: https://github.com/ReactionMechanismGenerator/ARC
The goal of the TCKDB project is to establish a standardized open infrastructure for conveniently storing and attaining theoretical chemical information of relevance for kinetic computations. The TCKDB project aims to (1) create a community-accepted standard for storing electronic structure calculations relevant to chemical kinetic modeling, and (2) allow sharing of and free access to such data for direct use in kinetic computations and modeling. Ultimately, the TCKDB will facilitate efficient workflows by negating the need for repeating the same computational tasks, giving access to fully detailed computations. As a by-product, it will facilitate big-data queries for either direct research or algorithm training purposes (e.g., learning conformational and transition state geometries). Finally, it would also serve as a citable repository that could become the standard when publishing kinetic-relevant electronic structure computations.
This project, lead by our group, is done in collaboration with researchers from the following institutions:
– Argonne National Laboratories
– Georgia University
– Ghent University
– Massachusetts Institute of Technology
– Molecular Scientific Software Institute
– National Renewable Energy Laboratory
– Northeastern University
– Polytechnic University of Milan
– U.S. Army Research Laboratories
Source code: https://github.com/tckdb/TCKDB
Software tools our group actively contributes to
RMG is an automatic chemical reaction mechanism generator that constructs kinetic models composed of elementary chemical reaction steps using a general understanding of how molecules react.
Source code (software): https://github.com/ReactionMechanismGenerator/RMG-Py
Source code (database): https://github.com/ReactionMechanismGenerator/RMG-database
Interactive website: https://rmg.mit.edu/
Arkane is a Statistical Mechanics, Thermodynamics, Transition State Theory, and Master Equation Software. Arkane is used for calculating thermodynamic properties, high-pressure limit rate coefficients, and pressure-dependent rate coefficients from electronic structure computations. It can also explore potential energy surfaces. Arkane is a root module of RMG and they share functionalities, yet it also functions as a standalone software.