Maginn Research Group

Cassandra is a Monte Carlo package to conduct atomistic simulations.

ES-FFO-Public is a repository used to rapidly calibrate the LJ parameters of electrolyte solvent forcefields given experimental data. The key feature of this work is using machine learning tools in the form of Gaussian processes (GPs) which allow us to cheaply estimate the results of a molecular simulation

GitHub repository to accompany the research paper titled, "Nanostructural Transformations in Ionic Liquid–Hydrofluorocarbon Mixtures and Their Impact on Thermal Conductivity"

Repository for the paper: "Accurate Calculation of the Thermal Conductivity of Liquids from Molecular Dynamics Using a Heat Flux Decomposition Correction"

Property prediction method integrating group contribution and Gaussian process regression models

Example input files for ChCl/EG interface paper