How to use API to get uniform band structure?


#1

I’m trying to use matminer to calculate the branch point energy but this requires the uniform band structure. From what I can tell, it is only possible to get the band structure at line mode band structure using MPRester. Is there any way to use an API to get the uniform band structure for a list of compounds, allowing me to calculate the BPE for each?


#2

Hi @Sam_Miller,

You’re probably looking for the density of states, e.g. if you’re using pymatgen’s MPRester, it’s mpr.get_dos_by_material_id()

Edit: apologies, I realize I misunderstood your question – to my knowledge this isn’t currently possible.


#3

We are releasing these soon, actually a test version should already be available.

@dwinston can you update the thread with the most recent info? I know a couple of people are interested in this.


#4

@Sam_Miller,

You can now obtain uniform band structures via MPRester via e.g

# /rest/v2/materials/mp-81/vasp/bandstructure_uniform
from pymatgen import MPRester
mpr =  MPRester()

mpr.get_data("mp-81", prop="bandstructure_uniform")

This will shortly be released as something like MPRester.get_bandstructure_by_material_id(material_id, line_mode=False), but in the meantime, the above will work. Thank you for your interest!