├── .gitbook └── assets │ ├── 1_.png │ ├── fig2.png │ ├── fig3.png │ ├── qq-jie-tu-20181101155849 (1).png │ └── qq-jie-tu-20181101155849.png ├── .gitignore ├── LICENSE ├── README.md ├── SUMMARY.md ├── setup.py ├── soapml ├── Dataset.py ├── Model.py ├── SOAPTransformer.py ├── vasp_dir_path_energy_table.xlsx └── 新建文本文档.txt ├── test ├── testSoapLite.py └── testWithVDE.py └── 开发文档.docx /.gitbook/assets/1_.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/B-C-WANG/soapml/HEAD/.gitbook/assets/1_.png -------------------------------------------------------------------------------- /.gitbook/assets/fig2.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/B-C-WANG/soapml/HEAD/.gitbook/assets/fig2.png -------------------------------------------------------------------------------- /.gitbook/assets/fig3.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/B-C-WANG/soapml/HEAD/.gitbook/assets/fig3.png -------------------------------------------------------------------------------- /.gitbook/assets/qq-jie-tu-20181101155849 (1).png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/B-C-WANG/soapml/HEAD/.gitbook/assets/qq-jie-tu-20181101155849 (1).png -------------------------------------------------------------------------------- /.gitbook/assets/qq-jie-tu-20181101155849.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/B-C-WANG/soapml/HEAD/.gitbook/assets/qq-jie-tu-20181101155849.png -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- 1 | 2 | build/ 3 | 4 | *.smld 5 | -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/B-C-WANG/soapml/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/B-C-WANG/soapml/HEAD/README.md -------------------------------------------------------------------------------- /SUMMARY.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/B-C-WANG/soapml/HEAD/SUMMARY.md -------------------------------------------------------------------------------- /setup.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/B-C-WANG/soapml/HEAD/setup.py -------------------------------------------------------------------------------- /soapml/Dataset.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/B-C-WANG/soapml/HEAD/soapml/Dataset.py -------------------------------------------------------------------------------- /soapml/Model.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/B-C-WANG/soapml/HEAD/soapml/Model.py -------------------------------------------------------------------------------- /soapml/SOAPTransformer.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/B-C-WANG/soapml/HEAD/soapml/SOAPTransformer.py -------------------------------------------------------------------------------- /soapml/vasp_dir_path_energy_table.xlsx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/B-C-WANG/soapml/HEAD/soapml/vasp_dir_path_energy_table.xlsx -------------------------------------------------------------------------------- /soapml/新建文本文档.txt: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /test/testSoapLite.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/B-C-WANG/soapml/HEAD/test/testSoapLite.py -------------------------------------------------------------------------------- /test/testWithVDE.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/B-C-WANG/soapml/HEAD/test/testWithVDE.py -------------------------------------------------------------------------------- /开发文档.docx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/B-C-WANG/soapml/HEAD/开发文档.docx --------------------------------------------------------------------------------