Zeo++ 

Zeo++ is an opensource software for performing highthroughput geometrybased analysis of porous materials and their voids. 
Analytics & Other 
TChem v2 

The TChem toolkit is a software library that enables numerical simulations using complex chemistry and facilitates the analysis of detailed kinetic models. 
Analytics & Other 
SupramolecularVAE 

SupramolecularVAE is an opensource multicomponent variational autoencoder for the propertyguided inverse design of reticular frameworks including metalorganic frameworks and covalentorganic frameworks. 
Machine Learning 
SPARC 

SPARC is an opensource software package for the accurate, efficient, and scalable solution of the KohnSham equations. 
Electronic Structure Calculations 
SorbNet 

SorbNet is a free, opensource deep neural network for the prediction of adsorption data for binary mixtures over large temperature and pressure ranges that can be used to optimize adsorption/desorption conditions. 
Machine Learning 
SorbMetaML 

an open‐source metalearning model for the prediction of unary adsorption for nanoporous materials based on example adsorption data for a material 
Machine Learning 
Sella 

Sella is a Python 3.5+ software package which can be used to rapidly and reliably refine first order saddle points on molecular potential energy surfaces for the purpose of rate constant calculation in conventional transition state theory. 
Molecular Modeling & Simulations 
Reaction Mechanism Generator (RMG) 

Reaction Mechanism Generator (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. 
Molecular Modeling & Simulations 
RASPA 

RASPA is a software package for simulating adsorption and diffusion of molecules in flexible nanoporous materials. 
Molecular Modeling & Simulations 
Quantum ESPRESSO (QE) 

QE is an integrated suite of opensource computer codes for electronicstructure calculations and materials modeling at the nanoscale. 
Molecular Modeling & Simulations 