RPBE/D3/zd - Water datasets
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下载链接：
https://zenodo.org/record/10723404
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资源简介：
RPBE/D3/zd - Water datasets in the VASP MLFF format. It includes energy, forces, and the stress tensor.
ML_AB_dataset_1: ~64 water molecules, 1495 configurations.
ML_AB_dataset_2: ~64 water molecules, 662 configurations.
ML_AB_128h2o_validation: ~128 water molecules, 40 structures.
For more details, see preprint: https://doi.org/10.48550/arXiv.2312.15213
创建时间：
2024-02-28
