Implications and consequences of ferromagnetism universally exhibited by inorganic nanoparticles

Ternary Inorganic Electrides with mixed bonding

A high-throughput screening based on first-principles calculations was performed to search for new ternary inorganic electrides. From the available materials database, we identified three new thermodynamically stable materials (Li$_{12}$Mg$_3$Si$_4$, NaBa$_2$O and Ca$_5$Ga$_2$N$_4$) as potential electrides made by main group elements, in addition to the well known mayenite based electride (C12A7:$e^-$). Different from those conventional inorganic electrides in which the excess electrons play only the role of anions, the three new materials, resembling the electrides found in simple metals unde…

GPTFF：一种适用于任意无机材料的高精度开箱即用通用AI力场

GPTFF: A high-accuracy out-of-the-box universal AI force field for arbitrary inorganic materials

本文提出基于图预训练Transformer的通用AI力场GPTFF，利用大规模数据和注意力机制实现任意无机材料的高精度能量、力与应力预测，并展示了其在结构优化、相变和质量输运等模拟中的通用性。

A universal model for the formation energy prediction of inorganic compounds

Harnessing the recent advance in data science and materials science, it is feasible today to build predictive models for materials properties. In this study, we employ the data of high-throughput quantum mechanics calculations based on 170,714 inorganic crystalline compounds to train a machine learning model for formation energy prediction. Different from the previous work, our model reaches a fairly good predictive ability (R2=0.982 and MAE=0.07 eVatom-1, DenseNet model) and meanwhile can be universally applied to the large phase space of inorganic materials. The improvement comes from severa…

高通量计算框架用于晶格动力学和热传输，包括高阶非谐效应：应用于立方和四方无机化合物

High-throughput computational framework for lattice dynamics and thermal transport including high-order anharmonicity: an application to cubic and tetragonal inorganic compounds

本文提出一个高通量工作流，整合高阶非谐效应以准确预测晶格热导率，针对773种立方和四方无机化合物，揭示高阶非谐效应的层次影响。