AutoTST 

AutoTST is a Python program that can perform automated Transition State Theory (TST) calculations to arrive at kinetic parameters for gas phase chemical reactions. 
Chemical VAE 

Chemical Variational Autoencoder (chemical_VAE) is a free, opensource software for machine learning of molecular properties. 
CP2K 

CP2K is a free, opensource quantum chemistry software package designed to perform molecular dynamics and Monte Carlo simulations of clusters and periodic systems. 
CSPlib 

utilities for computational singular perturbation (CSP) analysis of chemical kinetic systems 
DeePMDkit 

DeePMDkit is an opensource package for constructing deepneural network (DNN) representations of the interatomic potential energy surface (PES) derived from abinitio data. 
EMSL Arrows 

EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. 
FLOSIC18 

FLOSIC18 allows efficient and predictive modeling of materials without unphysical effects of electron selfinteraction. 
GAMESS 

The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package. 
Green’s Function Coupled Cluster Library (GFCCLib) 

GFCCLib is designed for the Green's function calculation of molecular system at the coupledcluster level. 
KinBot 

KinBot 2.0 is a complex workflow software written in Python that carries out many of the tasks that enables the automatic calculation of pressure and temperaturedependent rate coefficients for multiwell systems. 