Accurate estimation of interfacial thermal conductance between silicon and diamond enabled by a machine learning interatomic potential
收藏DataCite Commons2025-04-01 更新2025-04-16 收录
下载链接：
https://data.mendeley.com/datasets/6tjhd74t5r
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资源简介：
"TrainData.cfg" and "TrainData.xyz" are the complete dataset obtained by AIMD calculations with the "cfg" and "xyz" formats, respectively.
In the "cfg" format, the atomic types of 6 and 14, refer to C and Si, respectively.
The "p.mtp" is the trained MTP, in which for LAMMPS calculations 1 and 2, refer to C and Si, respectively.
"INCAR" and "POTCAR" are the related VASP input data for AIMD calculations.
"LAMMPS.zip" is an example of LAMMPS input files for the NEMD calculations.
"ALAMODE.zip" includes input files for ALAMODE calculations.
提供机构：
Mendeley Data
创建时间：
2024-10-08
