读取mat数据_matlab存储数据为mat

materials project

matminer.data_retrieval.retrieve_MP.MPDataRetrieval获取materials project数据

from matminer.data_retrieval.retrieve_MP import MPDataRetrieval 

mpdr=MPDataRetrieval(api_key='') 

#得到所有元素材料的密度，例如那些包含一个元素的材料 df=mpdr.get_dataframe(criteria={ 
   'nelements':1}, properties=['density','pretty_formula']) print('there are %d enties on MP with 1 element'%(df['density'].count())) 

 0%| | 0/716 [00:00<?, ?it/s] there are 716 enties on MP with 1 element 

获取大于4.0 eV 的所有带隙

带隙是 band_gap，大于4怎么写呢？ 是 greater than, 缩写成 gt. 在 matminer中要写成 $gt

df=mpdr.get_dataframe({ 
   'band_gap':{ 
   '$gt':4.0}},['pretty_formula','band_gap']) 

 0%| | 0/8285 [00:00<?, ?it/s] 

df.head() 

Get all VRH shear and bulk moduli from the “elasticity” sub-document for which no warnings are found

存在弹性常数信息用 “elasticity”: {“$exists”: True} 表示，没有警告信息用 一个空列表表示：“elasticity.warnings”: []

df=mpdr.get_dataframe({ 
   "elasticity":{ 
   "$exists":True}}, ['pretty_formula','elasticity.K_VRH','elasticity.G_VRH']) 

 0%| | 0/13172 [00:00<?, ?it/s] 

df.head() 

除了上次的搜索条件外，我们想搜索包含 Pb 和 Te 的材料：“elements”: {“KaTeX parse error: Expected '}', got 'EOF' at end of input: …above_hull": {"lt”: 1e-6}

df=mpdr.get_dataframe(criteria={ 
   "elasticity":{ 
   '$exists':True}, 'elasticity.warnings':[], 'elements':{ 
   '$all':['Pb','Te']}, 'e_above_hull':{ 
   '$lt':1e-6}}, properties=['elasticity.K_VRH','elasticity.G_VRH', 'pretty_formula','e_above_hull','bandstructure', 'dos']) 

让我们来看看
这些稳定化合物的能带结构和状态密度，这些化合物包含 Pb 和 Te，这对热电学应用很有意思:

df.head() 

from pymatgen.electronic_structure.plotter import BSDOSPlotter 

E:\Anaconda\lib\site-packages\pymatgen\electronic_structure\boltztrap.py:58: FutureWarning: which is deprecated; use which in shutil instead. shutil.which has been available since Python 3.3. This will be removed in v2023. which("x_trans"), 

mpid='mp-20740' idx=df.index[df.index==mpid][0] 

import matplotlib.pyplot as plt BSDOSPlotter().get_plot(bs=df.loc[mpid,'bandstructure'],dos=df.loc[mpid,'dos']) plt.show() 

Citrine informatics

from matminer.data_retrieval.retrieve_Citrine import CitrineDataRetrieval 

cdr=CitrineDataRetrieval(api_key='') 

df=cdr.get_dataframe(criteria={ 
   'formula':'Si', 'data_type':'EXPERIMENTAL'}, properties=['Bnad gap'], secondary_fields=True) 

0it [00:00, ?it/s] all available fields: [] suggested common fields: [] 

 cdr.get_dataframe? 

得到 O * 和 OH * 的吸附能

df_OH=cdr.get_dataframe(criteria={ 
   },properties=['adsorption energy of OH'], secondary_fields=True) 

 0%| | 0/9 [00:00<?, ?it/s]E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) 11%|█████████▎ | 1/9 [00:00<00:01, 5.39it/s]E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) 44%|█████████████████████████████████████▎ | 4/9 [00:00<00:00, 15.13it/s]E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) 78%|█████████████████████████████████████████████████████████████████▎ | 7/9 [00:00<00:00, 19.22it/s]E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) 100%|████████████████████████████████████████████████████████████████████████████████████| 9/9 [00:00<00:00, 17.45it/s] all available fields: ['category', 'chemicalFormula', 'Adsorption energy of OH', 'references', 'uid', 'Morphology', 'Adsorption energy of OH-units', 'Adsorption energy of OH-conditions', 'Surface facet', 'Adsorption energy of OH-dataType'] suggested common fields: ['references', 'chemicalFormula', 'Surface facet', 'Adsorption energy of OH', 'Adsorption energy of OH-units', 'Adsorption energy of OH-dataType', 'Morphology', 'Adsorption energy of OH-conditions'] 

df_O=cdr.get_dataframe(criteria={ 
   },properties=['adsorption energy of O'], secondary_fields=True) 

 0%| | 0/21 [00:00<?, ?it/s]E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) 14%|███████████▊ | 3/21 [00:00<00:00, 28.91it/s]E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) 29%|███████████████████████▋ | 6/21 [00:00<00:00, 27.23it/s]E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) 43%|███████████████████████████████████▌ | 9/21 [00:00<00:00, 24.81it/s]E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) 57%|██████████████████████████████████████████████▊ | 12/21 [00:00<00:00, 25.41it/s]E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) 71%|██████████████████████████████████████████████████████████▌ | 15/21 [00:00<00:00, 25.99it/s]E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) 86%|██████████████████████████████████████████████████████████████████████▎ | 18/21 [00:00<00:00, 25.90it/s]E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:123: FutureWarning: pandas.io.json.json_normalize is deprecated, use pandas.json_normalize instead. system_normdf = json_normalize(system_value) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:129: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. non_prop_df = non_prop_df.append(non_prop_row) E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_Citrine.py:167: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. prop_df = prop_df.append(p_df) 100%|██████████████████████████████████████████████████████████████████████████████████| 21/21 [00:00<00:00, 25.96it/s] all available fields: ['Adsorption energy of O-conditions', 'Reconstruction', 'category', 'chemicalFormula', 'Adsorption energy of O', 'references', 'uid', 'Adsorption energy of O-units', 'Surface facet'] suggested common fields: ['references', 'chemicalFormula', 'Surface facet', 'Adsorption energy of O', 'Adsorption energy of O-units', 'Adsorption energy of O-conditions', 'Reconstruction'] 

df_OH.head() 

df_O.head() 

MPDS - The Materials Platform for Data Science

from matminer.data_retrieval.retrieve_MPDS import MPDSDataRetrieval 

E:\Anaconda\lib\site-packages\matminer\data_retrieval\retrieve_MPDS.py:30: UserWarning: No module named 'jmespath' warnings.warn(str(ex)) 

MDF - The Materials Data Facility

MDF 数据检索工具 matmin.data _ review。matminer.data_retrieval.retrieve_MDF.MDFDataRetrieval使用 Globus 初始化键进行初始化。在第一次调用 MDFDataRetrieval 对象时，应该会提示您输入一串数字和字母，您可以在 MDF Globus 身份验证网站上输入这些数字和字母。这个系统的一个优点是它实际上根本不需要身份验证。您可以使用 onymous = True，并且可以使用几个 MDF 数据集。但是，其中许多不会，您必须使用 Web 进行身份验证才能访问整个 MDF。

from matminer.data_retrieval.retrieve_MDF import MDFDataRetrieval 

mdf_dr = MDFDataRetrieval(anonymous=True) 

df=mdf_dr.get_dataframe(criteria={ 
   'elements':['Ag','Be'],'sources':['oqmd']}) 

df.head() 

5 rows × 48 columns