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资源简介：
JARVIS-DFT
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创建时间：
2020-08-15
相关数据集
colabfit/PtNi_alloy_NPJ2022
PtNi合金NPJ2022数据集包含6828个经过重采样的Pt-Ni合金结构，用于训练神经网络势能模型（NNP）。该数据集中每个结构的能量和原子力都是通过密度泛函理论（DFT）计算得到的。数据集还包括以"dataset_"为前缀的列，存储了更多详细信息。该数据集包含了镍（Ni）和铂（Pt）两种元素，并提供了能量、原子力和柯西应力等属性。
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Effect of terminal metamers and homologous with imine and ester groups on mesomorphism and their DFT study
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Data for: Adhesion of lubricant on alumina through additives adsorption: a DFT study
.xyz files of the optimized structures
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