Software

Title Sort descending	Summary	Software Application
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.	Electronic Structure Calculations
Chemical VAE	Chemical Variational Autoencoder (chemical_VAE) is a free, open-source software for machine learning of molecular properties.	Machine Learning
CP2K	CP2K is a free, open-source quantum chemistry software package designed to perform molecular dynamics and Monte Carlo simulations of clusters and periodic systems.	Electronic Structure Calculations
CSPlib	utilities for computational singular perturbation (CSP) analysis of chemical kinetic systems	Analytics & Other
DeePMD-kit	DeePMD-kit is an open-source package for constructing deep-neural network (DNN) representations of the interatomic potential energy surface (PES) derived from ab-initio data.	Machine Learning
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.	Molecular Modeling & Simulations
FLOSIC18	FLOSIC18 allows efficient and predictive modeling of materials without unphysical effects of electron self-interaction.	Electronic Structure Calculations
GAMESS	The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package.	Electronic Structure Calculations
Green’s Function Coupled Cluster Library (GFCCLib)	GFCCLib is designed for the Green's function calculation of molecular system at the coupled-cluster level.	Electronic Structure Calculations
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 temperature-dependent rate coefficients for multiwell systems.	Molecular Modeling & Simulations