4 citations · 11 across the 6 of their papers we have counts for
6 papers
Benchmarking Universal Machine Learning Force Fields for Crystal Structure Prediction of High-Energy Molecular Systems
Musiha Mahfuza Mukta, Osman Goni Ridwan, Romain Perriot +1
Recent developments of universal machine learning interatomic potentials (UMLIPs) offer a fast route for screening molecular crystals based on geometry relaxation and energy rankin…
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…
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…
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…
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…
First-principles Investigation of Electrides Derived from Sodalites
Byungkyun Kang, Qiang Zhu
Recently, the electride materials, with excess anionic electrons confined in their empty space, have received a growing attention due to their promising applications in catalysis,…