Activity 1 - HEA Neuroevolution Potential - NEP input and output files
收藏DataCite Commons2026-01-19 更新2026-05-07 收录
下载链接：
https://dataverse.unimi.it/citation?persistentId=doi:10.13130/RD_UNIMI/UOVZ9H
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资源简介：
Input and output files of the Neuroevolution Potential code
https://gpumd.org/potentials/nep.html
The generated MLIP consists in the nep.txt file.
The dataset contains three files corresponding to three versions of the MLIP.
NEP_Jan08_maxF10_80percent and NEP_Jan08_maxF10_alltrain
obtained by training on 80% or on 100% of the dft data, using the default NEP parameters.
NEP_Jan08_maxF10_alltrain_alt
obtained by training on 100% of the dft data using and improved parameters (larger basis set, more neurons), see nep.in
For an estimate of the MLIP quality one can refer to the RMSE reported in loss.out
The present MLIP should be able to describe a generic alloy of Mn Co Fe Ni Cu atoms.
It can e.g. be used in LAMMPS with the nep pair_style:
https://deepwiki.com/brucefan1983/NEP_CPU/5.1-lammps-integration-build
提供机构：
UNIMI Dataverse
创建时间：
2026-01-14
