Query Shomate Polynomial Using pymatgen


#1

Hello,

I would like to write a query to provide the Shomate polynomials for different species (e.g. the A - H values for Cu listed here). I understand that pymatgen.ext.matproj.query allows me to get information related to the DFT calculations but is there any way I can return the thermodynamic data (perhaps as a pymatgen.analysis.thermochemistry object)?

Thanks,
Jon


#2

Hi Jon,

Currently, the data_type=“exp” option for MPRester.get_data, given a chemical formula as argument, will return any and all experimental (non-DFT) thermo data we have. Example:

from pymatgen import MPRester
from pymatgen.analysis.thermochemistry import ThermoData

mpr = MPRester()

data = mpr.get_data("Cu", data_type="exp")
assert(all(isinstance(d, ThermoData) for d in data)) # True

Best,
Donny


#3

This is perfect. Thanks, Donny!