DFT data and NequIP fit potential energy surface for H interacting with CO ice surface, nominally H + CO -> HCO

Name: DFT data and NequIP fit potential energy surface for H interacting with CO ice surface, nominally H + CO -> HCO
Creator: University of New South Wales
Published: 2025-12-20T15:08:59+08:00

Research Data Australia2025-12-20 收录

化学反应势能面拟合

分子动力学模拟

数据链接：

https://researchdata.edu.au/dft-nequip-fit-co-hco/3573492 数据链接链接失效反馈

官方服务：

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

DFT data and NequIP fit potential energy surface for H interacting with CO ice surface, nominally H + CO -> HCO

资源简介：

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