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Pymatgen PatchedPhaseDiagrams

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Figshare2022-08-16 更新2026-04-28 收录
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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. PPDs were generated in this file: https://github.com/janosh/dielectric-frontier/blob/314fb478/diel_frontier/patched_phase_diagram/combine_mp_wbm_ppd.py Load e.g. the Jan 2022 MP+WBM PPD using ```py import gzip import io import pickle from urllib.request import urlopen # 2022-01-25-ppd-mp+wbm.pkl.gz (235 MB) ppd_pickle_url = "https://figshare.com/ndownloader/files/36669624" zipped_file = urlopen(ppd_pickle_url) ppd_mp_wbm = pickle.load(io.BytesIO(gzip.decompress(zipped_file.read()))) ```
创建时间:
2022-08-16
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