Training data and best models for CEONet
收藏Zenodo2025-04-29 更新2026-05-26 收录
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https://zenodo.org/doi/10.5281/zenodo.15265233
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资源简介：
Training data for CEONet
Three datasets were used to train the CEONet model. 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.
Specifically, the three datasets are:
- 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
Best models for CEONet
The best trained models with the lowest mean absolute errors (MAEs) are in included in best_models.tar file
提供机构：
Zenodo
创建时间：
2025-04-23
