TY - JOUR
T1 - Explorer.py
T2 - Mapping the energy landscapes of complex materials
AU - Wilkinson, Collin J.
AU - Mauro, John C.
N1 - Publisher Copyright:
© 2021 The Authors
PY - 2021/6
Y1 - 2021/6
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85101867662&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85101867662&partnerID=8YFLogxK
U2 - 10.1016/j.softx.2021.100683
DO - 10.1016/j.softx.2021.100683
M3 - Article
AN - SCOPUS:85101867662
SN - 2352-7110
VL - 14
JO - SoftwareX
JF - SoftwareX
M1 - 100683
ER -