Machine Learning Potentials for Metal-Organic Frameworks with Thermodynamic Transferability: training data
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This dataset contains potential energies, forces, and virial stress for a large set of reference configurations for UiO-66(Zr) and MIL-53(Al), computed at the PBE-D3 level using CP2K 7.1. The basis set contained both TZVP Gaussian basis functions as well as plane waves (cutoff energy 800 Ry for UiO-66(Zr) and 900 Ry for MIL-53(Al)). The sampling of the Brillouin zone was restricted to the gamma point.
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Zenodo创建时间：
2022-03-15
