TiO2_CMS2016
收藏DataCite Commons2024-03-28 更新2024-07-13 收录
下载链接：
https://materials.colabfit.org/id/DS_kvjft3au55qb_0
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资源简介：
TiO2 dataset that was designed to build atom neural network potentials (ANN) by Artrith et al. using the AENET package. This dataset includes various crystalline phases of TiO2 and MD data that are extracted from ab inito calculations. The dataset includes 7815 structures with 165,229 atomic environments in the stochiometric ratio of 66% O to 34% Ti.
提供机构：
ColabFit
创建时间：
2024-03-28
