Ensemble-Based Approaches Ensure Reliability and Reproducibility
Shunzhou Wan, Agastya P. Bhati, Alexander D. Wade, Peter V. Coveney
Abstract
It is increasingly widely recognized that ensemble-based approaches are required to achieve reliability, accuracy, and precision in molecular dynamics calculations. The purpose of the present article is to address a frequently raised question: what is the optimal way to perform ensemble simulation to calculate quantities of interest?
Topics & Concepts
Reliability (semiconductor)Computer scienceReproducibilityEnsemble forecastingEnsemble learningData miningReliability engineeringMachine learningStatisticsMathematicsEngineeringPhysicsPower (physics)Quantum mechanicsMachine Learning in Materials ScienceMass Spectrometry Techniques and ApplicationsSpectroscopy and Quantum Chemical Studies