MSPARC 

MSPARC is a realspace code for performing electronic structure calculations based on KohnSham Density Functional Theory (DFT). 
Electronic Structure Calculations 
MCCCSMN 

MCCCSMN is a free, opensource Monte Carlo software tailored for simulations of phase and adsorption equilibria in the Gibbs ensemble using the TraPPE force field. 
Molecular Modeling & Simulations 
memPy 

A simulation software tool to evaluate performance of spiralwound membrane modules. 
Analytics & Other 
MinimaPreserving Neural Network 

MinimaPreserving Neural Network (MPNN) is a small Python library which builds an approximation of a potential energy surface given while respecting local minima locations and values provided by the user. 
Machine Learning 
mrh and pDMET 

CASSCF/LASSCF solver 
Electronic Structure Calculations 
NWChem 

NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from highperformance parallel supercomputers to conventional workstation clusters. 
Molecular Modeling & Simulations 
Predicted Nanoporous Material Structures 

databases of predicted crystal structures 
Databases 
pynta 

pynta is designed to automatically characterize chemical reactions relevant to heterogeneous catalysis. 
Electronic Structure Calculations 
PySCF 

PySCF is a free, opensource quantum chemistry and solidstate physics software package designed to perform electronic structure calculations in molecular and periodic systems. 
Electronic Structure Calculations 
pySIMM 

an opensource objectoriented Python package for molecular simulations 
Molecular Modeling & Simulations 