materials-discovery.zip
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https://figshare.com/articles/dataset/materials-discovery_zip/25783221/1
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资源简介：
This contains files and data needed to reproduce the machine learning results of the paper "Materials discovery using generative machine learning". Further information can be found at: https://github.com/newalexander/generative-materials-discoveryThe <b>data</b> folder contains:<b>alignn/Ed_tern.csv</b>: The materials project (MP) IDs and decomposition enthalpies of material structures. The decomposition enthalpies were obtained from the work of Bartel et al. (2020).<b>pgcgm/Ed_tern.csv</b>: The predicted decomposition enthalpies of the structures generated by the PGCGM.<b>pgcgm/cifs.zip</b>: The CIFs for the structured generated by the PGCGM.ReferencesBartel, C. J., Trewartha, A., Wang, Q., Dunn, A., Jain, A., and Ceder, G. A critical examination of com- pound stability predictions from machine-learned for- mation energies. npj Computational Materials, 6(1): 97, Jul 2020. ISSN 2057-3960. doi: 10.1038/ s41524-020-00362-y. URL https://doi.org/10. 1038/s41524-020-00362-y
提供机构：
figshare
创建时间：
2024-05-09
