遇见数据集

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

收藏
Zenodo2025-10-01 更新2026-05-29 收录
官方服务:

资源简介:

The 2nd-order interatomic force constants (IFCs) under harmonic approximation (HA) and after self-consistent phonon renormalization (SCPH) corrections; The 3rd- and 4th-order IFCs; Mean absolute percentage errors (MAPE) of interatomic-force constant fitting; Phonon frequency mean absolute percentage difference (MAPD), positive percentage difference (MPD$^+$), and negative percentage difference (MPD$^-$); kL values at different levels of theory for 773 materials.

提供机构:
Zenodo
创建时间:
2025-10-01
二维码
社区交流群
二维码
科研交流群
商业服务