2 papers
cond-mat.mtrl-sci2025
Direct Deoxygenation of Phenol over Fe-based Bimetallic Surfaces using On-the-fly Surrogate Models
Isaac Onyango, Qiang Zhu
We present an accelerated nudged elastic band (NEB) study of phenol direct deoxygenation (DDO) on Fe-based bimetallic surfaces using a recently developed Gaussian process regressio…
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…