Pymatgen PatchedPhaseDiagrams

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()))) ```补丁相图（Patched Phase Diagram，简称PPD）涵盖海量化学体系，整合了Materials Project（材料项目数据库）与WBM数据集的全部体系，并通过MPRester接口查询得到的ComputedStructureEntry（计算结构条目）构建该相图。本数据集对应的补丁相图生成脚本详见：https://github.com/janosh/dielectric-frontier/blob/314fb478/diel_frontier/patched_phase_diagram/combine_mp_wbm_ppd.py。可通过如下代码加载2022年1月版MP+WBM补丁相图： 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())))