3 skills found
llnl / MgmolMGmol is a scalable O(N) First-Principles Molecular Dynamics code that is capable of performing large-scale electronics structure calculations and molecular dynamics simulations of atomistic systems.
HoyLab-Rowan / PyRUQTModular Python Code for Multiconfigurational Non-Equilibrium Green's Function Methodologies
chem-william / TOM PaperScripts for the paper "Trusting our Machines: Validating Machine Learning Models in Molecular Electronics"
