Software

Title Sort descending	Summary	Software Application
M-SPARC	M-SPARC is a real-space code for performing electronic structure calculations based on Kohn-Sham Density Functional Theory (DFT).	Electronic Structure Calculations
MCCCS-MN	MCCCS-MN is a free, open-source 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 spiral-wound membrane modules.	Analytics & Other
Minima-Preserving Neural Network	Minima-Preserving 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 high-performance 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, open-source quantum chemistry and solid-state physics software package designed to perform electronic structure calculations in molecular and periodic systems.	Electronic Structure Calculations
pySIMM	an open-source object-oriented Python package for molecular simulations	Molecular Modeling & Simulations