Accurate estimation of interfacial thermal conductance between silicon and diamond enabled by a machine learning interatomic potential
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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.
创建时间：
2024-10-24
