Pymatgen PatchedPhaseDiagrams
收藏DataCite Commons2023-07-07 更新2024-07-29 收录
下载链接：
https://figshare.com/articles/dataset/Pymatgen_PatchedPhaseDiagrams/20485716
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资源简介：
Patched phase diagram covering a large number of chemical systems (all the ones in Materials Project and WBM dataset put together) as well as the ComputedStructureEntry queried from MPRester to generate it. <br> PPDs were generated in this file: https://github.com/janosh/dielectric-frontier/blob/314fb478/diel_frontier/patched_phase_diagram/combine_mp_wbm_ppd.py <br> Load e.g. the Jan 2022 MP+WBM PPD using <br> ```py import gzip<br> import io<br> import pickle<br> from urllib.request import urlopen<br> <br> # 2022-01-25-ppd-mp+wbm.pkl.gz (235 MB)<br> ppd_pickle_url = "https://figshare.com/ndownloader/files/36669624"<br> zipped_file = urlopen(ppd_pickle_url)<br> ppd_mp_wbm = pickle.load(io.BytesIO(gzip.decompress(zipped_file.read()))) ```
提供机构：
figshare
创建时间：
2022-08-16
