CationPerturbationML

This work uses spinel oxide as an example to improve the explanatory power of the model.

Download model.rar and data.rar from 10.6084/m9.figshare.24953520(https://figshare.com/articles/dataset/_b_CationPerturbationML_b_/24953520) and extract them to the current directory.
The train data and test data for XML are in XML_data.

Citation

For more details, please see our paper: 10.1103/physrevb.109.085306.
[Chen Z, Wang H, Liu B, et al. Cationic perturbation strategy to solve the information drought in material explainable machine learning[J]. Physical Review B, 2024, 109(8): 085306.]

Name		Name	Last commit message	Last commit date
Latest commit History 19 Commits
CrabNet		CrabNet
CrabNet_spacegroup		CrabNet_spacegroup
result		result
xml_data		xml_data
0-data_analysis.ipynb		0-data_analysis.ipynb
1-Mp_database_correction.ipynb		1-Mp_database_correction.ipynb
10-xml_Eh.ipynb		10-xml_Eh.ipynb
2-Result_analysis.ipynb		2-Result_analysis.ipynb
3-corrected_gap_pred_spacegroup.ipynb		3-corrected_gap_pred_spacegroup.ipynb
4-corrected_gap_pred_Crabnet.ipynb		4-corrected_gap_pred_Crabnet.ipynb
5-stability_model.ipynb		5-stability_model.ipynb
6-Cation_replacement.ipynb		6-Cation_replacement.ipynb
7-xml_classification.ipynb		7-xml_classification.ipynb
8-xml_regression.ipynb		8-xml_regression.ipynb
9-Explained_in_terms_of_components.ipynb		9-Explained_in_terms_of_components.ipynb
README.md		README.md