Software

Title Sort descending	Summary	Software Application
pySpawn	quantum nonadiabatic molecular dynamics simulations	Molecular Modeling & Simulations
QMMM	QMMM is a computer program for performing single-point calculations (energies, gradients, and Hessians), geometry optimizations, and molecular dynamics using combined quantum mechanics (QM) and molecular mechanics (MM) methods.	Electronic Structure Calculations
QMOF Database	This database contains quantum-chemical properties for over 14,000 experimental MOF crystal structures	Databases
QSoME	Quantum Solid state and Molecular Embedding	Electronic Structure Calculations
Quantum ESPRESSO (QE)	QE is an integrated suite of open-source computer codes for electronic-structure calculations and materials modeling at the nanoscale.	Molecular Modeling & Simulations
RASPA	RASPA is a software package for simulating adsorption and diffusion of molecules in flexible nanoporous materials.	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
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
SorbMetaML	an open‐source meta-learning model for the prediction of unary adsorption for nanoporous materials based on example adsorption data for a material	Machine Learning
SorbNet	SorbNet is a free, open-source 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