Data deposit accompanying Accurate Energy Barriers for Catalytic Reaction Pathways: An Automatic Training Protocol for Machine Learning Force Fields
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https://zenodo.org/record/8268725
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资源简介：
Dataset accompanying the paper: "Accurate Energy Barriers for Catalytic Reaction Pathways: An Automatic Training Protocol for Machine Learning Force Fields". Contains the training sets curated during active learning as well as .xyz files used for creating the Figures.
The paper highlights that the computational efficiency of ML force fields not only results in decreased computational costs for routine catalytic investigations but also facilitates more comprehensive exploration of catalytic pathways.
Published in NPJ Computational Materials: https://www.nature.com/articles/s41524-023-01124-2
Formerly on Arxiv: https://arxiv.org/abs/2301.09931
创建时间：
2023-10-04
