Explorer.py: Mapping the energy landscapes of complex materials

SoftwareX

John C. Mauro¹  Collin J. Wilkinson² 

[1] Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802, USA;Corresponding author.;

关键词: Energy landscapes;    Monte Carlo;    Eigenvector following;   

DOI  :  

来源: DOAJ

【 摘 要 】

The energy landscape of a material holds information that describes the thermodynamics and the kinetics of any process, making it valuable to understand a range of important phenomena. Mapping energy landscapes is a difficult task, with multiple approaches offering different ways to explore the landscape. In this work, we present our new software that has three techniques to explore energy landscapes in parallel, including a novel algorithm. Our software is based on a familiar framework, LAMMPS, allowing for any user of LAMMPS to quickly gain the ability to explore energy landscapes.

【 授权许可】

Unknown