Python Group Additivity (pGrAdd) software for estimating species thermochemical properties

Abstract

Increasingly complex chemistry models require thermochemical data for many species often estimated from costly first-principles DFT computations. We introduce the Python Group Additivity software (pGrAdd) that implements comprehensive group additivity in a simple, modular, lightweight Python package that is extensible and easy to implement. It includes 6 group additivity databases for gas species and Pt(111) adsorbates allowing users to immediately compute thermochemical properties for a wide range of molecules and build new databases. Program summaryProgram title: pGrAddCPC Library link to program files:https://doi.org/10.17632/6rjpn5v7rs.1Code Ocean capsule:https://codeocean.com/capsule/5340687Licensing provisions: MIT licenseProgramming language: PythonExternal routines: pMuTT, rdkit, ipython, numpy, pyyaml, scipyNature of problem: Estimation of thermochemical properties for many molecules.Solution method: A Python package with group contribution databases and group schemes that employs first principles data estimation to estimate molecular thermodynamic properties.