669 citations · 3.8k across the 43 of their papers we have counts for
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Symmetry Relation Database and Its Application to Ferroelectric Materials Discovery
Qiang Zhu, Byungkyun Kang, Kevin Parrish
The ability to understand the atomistic mechanisms that occur in the solid phase transition is of crucial importance in materials research. To investigate the displacive phase tran…
Size-Dependent Nucleation in Crystal Phase Transition from Machine Learning Metadynamics
Pedro A. Santos-Florez, Howard Yanxon, Byungkyun Kang +2
In this work, we present an efficient framework that combines machine learning potential (MLP) and metadynamics to explore multi-dimensional free energy surfaces for investigating…
Switchable Atomically Thin 2D Electrides from First-principles Prediction
Xuhui Yang, Kevin Parrish, Yan-Ling Li +3
Electrides, with excess anionic electrons confined in their empty space, are promising for uses in catalysis, nonlinear optics and spin-electronics. However, the application of ele…
Computation and data driven discovery of topological phononic materials
Jiangxu Li, Jiaxi Liu, Stanley A. Baronett +4
The discovery of topological quantum states marks a new chapter in both condensed matter physics and materials sciences. By analogy to spin electronic system, topological concepts…
Old Story New Tell: The Graphite to Diamond Transition Revisited
Sheng-cai Zhu, Xiao-zhi Yan, Jin Liu +2
Graphite and diamond are two well-known allotropes of carbon with distinct physical properties due to different atomic connectivity. Graphite has a layered structure in which the h…
PyXtal: a Python Library for Crystal Structure Generation and Symmetry Analysis
Scott Fredericks, Kevin Parrish, Dean Sayre +1
We present PyXtal, a new package based on the Python programming language, used to generate structures with specific symmetry and chemical compositions for both atomic and molecula…