Explorer.py: Mapping the energy landscapes of complex materials

Collin J. Wilkinson, John C. Mauro

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish (US)
Article number100683
JournalSoftwareX
Volume14
DOIs
StatePublished - Jun 2021

All Science Journal Classification (ASJC) codes

  • Software
  • Computer Science Applications

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