DFT data and NequIP fit potential energy surface for H interacting with CO ice surface, nominally H + CO -> HCO
收藏Research Data Australia2025-12-20 收录
下载链接：
https://researchdata.edu.au/dft-nequip-fit-co-hco/3573492
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资源简介：
DFT.xyz.3407: extended xyz file containing ωB97MV DFT data calculated wirh FHI-aims for the CO(s)+H system
nequip3407-r7-lmax2-3lay-32.2.32-MAE-2.pth: the ASE- and LAMMPS-compatible TorchScript of the fitted potential energy surface for the resulting H-C-O system fit with the NequIP library
config.yaml: NequIP dump of the fitting parameters
提供机构：
University of New South Wales
