ENTEG seminar by invited speaker Dr Cas van der Oord

Building quantum mechanically accurate data-driven interatomic potentials for alloys and polymers from scratch

The Multi-Scale Mechanics (MSM) group (PI: Dr Francesco Maresca) within ENTEG organized the seminar 'Building quantum mechanically accurate data-driven interatomic potentials for alloys and polymers from scratch' given by Dr Cas van der Oord, University of Cambridge (UK).

Abstract:
Data-driven interatomic potentials, like atomic cluster expansion (ACE), have become an indispensable tool in the approximation of the potential energy surface with quantum mechanical accuracy. Recent advancements are allowing researchers to investigate time and length scales previously unfeasible while respecting the fundamental laws of nature.

Central to this pursuit is the creation of a suitable training database describing the particular atomic system of interest.
To accelerate this task of database assembly, a framework named hyperactive learning (HAL) is presented. HAL builds training databases from scratch and leverages uncertainty quantification in order to detect energetically relevant yet undersampled training configurations. Several applications of this framework will be discussed including the determination of the density of polyethylene glycol (PEG) and modelling of first order phase transitions (liquid-solid, solid-solid) in AlSi10Mg, Ti6Al4V and MoNbTaW.