├── LICENSE ├── PaiNN ├── calculator.py ├── data.py └── model.py ├── README.md ├── demo.traj ├── scripts ├── CUR.py ├── CUR_decomposition.ipynb ├── cur_select_MD.py ├── fps.pickle ├── input.nn ├── md_run.py └── train.py ├── setup.py └── trained_models ├── 112_node_3_layer.pth ├── 128_node_3_layer.pth ├── 128_node_4_layer.pth ├── 144_node_3_layer.pth └── 96_node_3_layer.pth /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Yangxinsix/painn-sli/HEAD/LICENSE -------------------------------------------------------------------------------- /PaiNN/calculator.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Yangxinsix/painn-sli/HEAD/PaiNN/calculator.py -------------------------------------------------------------------------------- /PaiNN/data.py: -------------------------------------------------------------------------------- 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