kMCpy: A python package to simulate transport properties in solids with kinetic Monte Carlo
Zeyu Deng, Tara P. Mishra, Weihang Xie, Daanyal Ahmed Saeed, Gopalakrishnan Sai Gautam, Pieremanuele Canepa
Topics & Concepts
Kinetic Monte CarloPython (programming language)SolverKinetic energyMonte Carlo methodComputer scienceMolecular dynamicsStatistical physicsWorkflowComputational scienceMaterials scienceChemistryPhysicsComputational chemistryStatisticsProgramming languageMathematicsQuantum mechanicsDatabaseOperating systemMachine Learning in Materials ScienceFuel Cells and Related MaterialsNuclear Materials and Properties