|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
||Atomicrex - the General Purpose Tool for Constructing Atomic Interaction Models
||Alexander Stukowski, Paul Erhart
|On-Site Speaker (Planned)
We present <I>atomicrex</I>, an open-source code for constructing interatomic potentials as well as more general types of atomic-scale models (see <I>www.atomicrex.org</I>). Such effective models are required to simulate extended materials structures comprising many thousands of atoms or more, because electronic structure methods become computationally too expensive at this scale. <I>atomicrex</I> covers a wide range of interatomic potential types and fulfils many needs in atomistic model development. As inputs, it supports experimental property values as well as ab initio energies and forces, to which models can be fitted using various optimization algorithms. The open architecture of <I>atomicrex</I> allows it to be used in custom model development scenarios beyond classical interatomic potentials, while thanks to its Python interface it can be readily integrated e.g., with electronic structure calculations or machine learning algorithms.
||Planned: Supplemental Proceedings volume