Software

Title Sort ascending	Summary	Software Application
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
memPy	A simulation software tool to evaluate performance of spiral-wound membrane modules.	Analytics & Other
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
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
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
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
GAMESS	The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package.	Electronic Structure Calculations
FLOSIC18	FLOSIC18 allows efficient and predictive modeling of materials without unphysical effects of electron self-interaction.	Electronic Structure Calculations
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
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