Training Dataset for Machine Learning Potentials (MACE) of TiO2 Surfaces
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资源简介：
This repository contains the training dataset used to develop MACE-based machine learning interatomic potentials for rutile and anatase TiO2 surfaces. The dataset includes configurations relevant to various surface reconstructions and reduction states. The associated manuscript is available as a preprint: DOI: 10.26434/chemrxiv-2024-lhlmt
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Zenodo创建时间：
2025-03-26
