目前Materials Project已经启用新的网站(新的Materials Project网站)，并且采用新的api_key进行访问它们的数据库。

以下是新旧API的对比：

新的api_key需要安装mp-api:
pip install mp-api#https://matsci.org/t/new-mp-api-fails-in-jupyter/42967/4

1. 通过Materials Project IDs搜索材料

from mp_api.client import MPRester
with MPRester("your_api_key_here") as mpr: docs = mpr.summary.search(material_ids=["mp-149", "mp-13", "mp-22526"])

example_doc = docs[0]
mpid = example_doc.material_idformula = example_doc.formula_pretty
print(mpid)print(formula)

mp-149Si

2. 限定特定元素和特定带隙搜索材料

from mp_api.client import MPRester
with MPRester("your_api_key_here") as mpr: docs = mpr.summary.search(elements=["Si", "O"],  band_gap=(0.5, 1.0), fields=["material_id",  "band_gap",  "volume", "formula_pretty"])

example_doc = docs[0]
mpid = example_doc.material_id # a Materials Project IDformula = example_doc.formula_pretty # a formulavolume = example_doc.volume # a volume
#example_doc.fields_not_requested # list of unrequested fields
print(mpid, formula, volume)

mp-1293053 MgMnSiO5 335.4257708908094

3. 搜索稳定且带隙大于一定值的材料

from mp_api.client import MPRester
with MPRester("your_api_key_here") as mpr: 
 ## -- Alternative directly using energy above hull: docs = mpr.summary.search(band_gap=(3,None), energy_above_hull=(0,0), fields=["material_id"]) stable_mpids = [doc.material_id for doc in docs]
 print(stable_mpids[0])

mp-1195170

参考资料：

https://docs.materialsproject.org/downloading-data/using-the-api/querying-data

https://docs.materialsproject.org/downloading-data/using-the-api/examples