colabfit/TiMoS_alloys_CMS2021
收藏Hugging Face2025-04-01 更新2025-04-12 收录
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https://hf-mirror.com/datasets/colabfit/TiMoS_alloys_CMS2021
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资源简介：
TiMoS合金CMS2021数据集是用于训练CE模型和MC模拟的DFT输出训练集，来源于论文《由电子-晶格耦合引起的(Ti:Mo)S2二元合金的相行为》。该数据集包含了259种独特的分子配置，共计3996个原子，包括Mo、S、Ti三种元素，并且包含了能量、原子力和柯西应力等属性。
The TiMoS alloys CMS2021 dataset is a training set for CE models and MC simulation outputs based on DFT calculations, from the paper Phase behavior of (Ti:Mo)S2 binary alloys arising from electron-lattice coupling. This dataset includes 259 unique molecular configurations, totaling 3996 atoms, comprising Mo, S, and Ti elements, and includes properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
