Training and validation data for MOF-801(Zr) with adsorbed water molecules.

<p>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).</p>