Mechanics of Materials Commons^™

Phonon Thermodynamics Of Bcc Zirconium With Machine Learning, Vanessa Judith Meraz

Open Access Theses & Dissertations

First principles-based simulations have allowed us to explore emerging phenomena in a variety of systems. Its steadfast practicality has led to an increase in molecular and materials design ranging from drug discovery to planetary formation. However ubiquitous in its field, one of its biggest drawbacks is its computational cost, notably so in molecular dynamics simulations. To counter this setback, there have been many leading efforts in machine learning methods, whether it be in algorithms or network architectures. Our contribution uses an active learning algorithm paired with a tensor field network, e3nn. By steadily feeding new data points to our model, …