Training and validation data for MOF-801(Zr) with adsorbed water molecules.
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资源简介：
We employ MACE 0.3.5 (github.com/acesuit/mace) to train an ML potential to the extended XYZ file `data.xyz`, which contains atomic geometries and potential energy and force labels. The system is MOF-801(Zr) at various water loadings. Data was generated in an active learning fashion using psiflow (github.com/molmod/psiflow).
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Zenodo创建时间：
2024-07-05
