DFT data and NequIP fit potential energy surface for H interacting with CO ice surface, nominally H + CO -> HCO
收藏DataCite Commons2025-01-14 更新2025-04-17 收录
下载链接：
http://hdl.handle.net/1959.4/103821
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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：
UNSW Sydney
创建时间：
2025-01-14
