Maginn Research Group
- 34 followers
- University of Notre Dame
- https://maginnlab.nd.edu/
- @ejmaginn
- ed@nd.edu
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Repositories
- ES-FFO-Public Public
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
MaginnGroup/ES-FFO-Public’s past year of commit activity - ES-FFO Public Forked from dowlinglab/HFC-FFO
Machine Learning Enabled Development of Accurate Force Fields for Electrolyte Solvents
MaginnGroup/ES-FFO’s past year of commit activity - TC-HFD-Correlation Public
Repository for the paper: "Accurate Calculation of the Thermal Conductivity of Liquids from Molecular Dynamics Using a Heat Flux Decomposition Correction"
MaginnGroup/TC-HFD-Correlation’s past year of commit activity - genFF_public Public
MaginnGroup/genFF_public’s past year of commit activity - GCGP Public
Property prediction method integrating group contribution and Gaussian process regression models
MaginnGroup/GCGP’s past year of commit activity - AL-MD-EXP-TransProp Public
MaginnGroup/AL-MD-EXP-TransProp’s past year of commit activity - CSP-LD-MD-Paper Public
MaginnGroup/CSP-LD-MD-Paper’s past year of commit activity - IL_HFC_selfD_c2c1im_R32 Public
.mdp, .top, .gro, set-up, and post-processing files for computing system size corrected self-diffusivity using GROMACS. This is a part of the published materials for "Experimental Measurements and Molecular Dynamics Simulations of Self-Diffusivity in Mixtures of the Ionic Liquid [C2C1im][Tf2N] with Difluoromethane and Pentafluoroethane"
MaginnGroup/IL_HFC_selfD_c2c1im_R32’s past year of commit activity
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