3 papers
cond-mat.mtrl-sci2025
GPR_calculator: An On-the-Fly Surrogate Model to Accelerate Massive Nudged Elastic Band Calculations
Isaac Onyango, Byungkyun Kang, Qiang Zhu
We present GPR_calculator, a package based on Python and C++ programming languages to build an on-the-fly surrogate model using Gaussian Process Regression (GPR) to approximate exp…
cond-mat.mtrl-sci2024
PyLRO: A Python Calculator for Analyzing Long Range Structural Order
Kevin Parrish, Qingyang Hu, Qiang Zhu
We present PyLRO, an open-source Python calculator designed to detect, quantify, and display long-range order in periodic structures. The program's design methodology, workflow, an…
cond-mat.mtrl-sci2024
Semiconducting Electrides Derived From Sodalite: A First-principles Study
Chang Liu, Mahfuza Mukta, Byungkyun Kang +1
Electrides are ionic crystals with electrons acting as anions occupying well-defined lattice sites. These exotic materials have attracted considerable attention in recent years for…