Treffer: GPR_calculator: An on-the-fly surrogate model to accelerate massive nudged elastic band calculations

Title:
GPR_calculator: An on-the-fly surrogate model to accelerate massive nudged elastic band calculations
Authors:
Onyango, Isaac a, b, Kang, Byungkyun c, Zhu, Qiang a, b, ⁎
Source:
In Computer Physics Communications November 2025 316
Database:
ScienceDirect