Materials Project API

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• 通过API得到材料的结构和性质数据

  • API 手册：https://materialsproject.org/docs/api#materials_.28calculated_materials_data.29

  • 简单的API功能：https://pymatgen.org/usage.html

    from pymatgen.ext.matproj import MPRester
    
    with MPRester("USER_API_KEY") as m:
    
        # Structure for material id
        structure = m.get_structure_by_material_id("mp-1234")
    
        # Dos for material id
        dos = m.get_dos_by_material_id("mp-1234")
    
        # Bandstructure for material id
        bandstructure = m.get_bandstructure_by_material_id("mp-1234")
    

    通过上面三个功能就把mp数据库里第1234号结构的，结构数据，dos和band数据得到了，分别保存在structure, dos, bandstructure这三个变量里。

    想要得到一些列结构的数据，比如所有晶相的Fe2O3, 可以用如下代码实现：

    # To get a list of data for all entries having formula 
    Fe2O3data = m.get_data("Fe2O3")
    # To get the energies of all entries having formula 
    Fe2O3energies = m.get_data("Fe2O3", "energy")
    

    API得到数据不但可以单独处理，还可以和我们自己计算出来的数据一起处理。比如我们要计算Li，Fe，O三种元素的组成的相图，我们可以用mp_entries = m.get_entries_in_chemsys(["Li", "Fe", "O"])得到数据库里有的数据，还可以通过pymatgen.apps.borg.hive里的VaspToComputedEntryDrone功能把自己计算的结果和数据库种的数据一起分析：

    from pymatgen.ext.matproj import MPRester
    from pymatgen.apps.borg.hive import VaspToComputedEntryDrone
    from pymatgen.apps.borg.queen import BorgQueen
    from pymatgen.entries.compatibility import MaterialsProjectCompatibility
    from pymatgen.analysis.phase_diagram import PhaseDiagram, PDPlotter
    
    # Assimilate VASP calculations into ComputedEntry object. Let's assume that
    # the calculations are for a series of new LixFeyOz phases that we want to
    # know the phase stability.
    drone = VaspToComputedEntryDrone()
    queen = BorgQueen(drone, rootpath=".")
    entries = queen.get_data()
    
    # Obtain all existing Li-Fe-O phases using the Materials Project REST API
    with MPRester("USER_API_KEY") as m:
        mp_entries = m.get_entries_in_chemsys(["Li", "Fe", "O"])
    
    # Combined entry from calculated run with Materials Project entries
    entries.extend(mp_entries)
    
    # Process entries using the MaterialsProjectCompatibility
    compat = MaterialsProjectCompatibility()
    entries = compat.process_entries(entries)
    
    # Generate and plot Li-Fe-O phase diagram
    pd = PhaseDiagram(entries)
    plotter = PDPlotter(pd)
    plotter.show()