Training data for CEONet
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Datasets used to train CEONet Three datasets were used to train CEONet. Each dataset contains .pt files of molecular geometries, molecular orbital coefficients, and molecular orbital energies. The .pt files are named using 'type_occupancy_size' format, where 'occ' and 'virt' indicate 'occupied' and 'virtual' orbitals, respectively. The datasets used in this work include: - sto3g: QM9 dataset with molecular orbital properties calculated at HF/STO-3G level of theory - qh9: QM9 dataset with molecular orbital properties calculated at B3LYP/Def2-SVP level of theory - tm: Transition metal complexes dataset with moleular orbital properties calculated at HF/STO-3G level of theory
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Zenodo创建时间：
2025-04-22
