I want to query experimentally known materials from Materials project. These compositions are labeled: theoretical = False.
What criteria I need to specify while using MPDataRetrieval to get these compositions?
To get a list of the material IDs for experimentally known materials you could do:
from mp_api import MPRester
with MPRester("your_api_key") as mpr:
docs = mpr.summary.search(theoretical=False, fields=["material_id"])
mpids = [doc.material_id for doc in docs]
Thank you for your response.
I am trying to get data with the following code:
mpdr = MPDataRetrieval(mp_api_key)
# Specify query criteria
query_criteria = { 'e_above_hull':{'$lte': 0.08}, # eV/atom 'nelements': {'$gte': min_elms, '$lte': max_elms}, 'nsites':{'$lte': max_sites}, }
# Specify properties to be queried
query_properties = [ 'material_id', 'formation_energy_per_atom', 'band_gap', 'pretty_formula', 'e_above_hull', 'elements', 'cif', 'spacegroup.number' ]
# Obtain queried dataframe
dataframe = mpdr.get_dataframe( criteria = query_criteria, properties = query_properties, )
How can I add ‘theoretical=False’ to the criteria here?
I am speaking about using the new API client in the mp-api
package. If you would like to go through MPDataRetrieval
in matminer, then I would make a post in that forum asking for help.
– Jason
Sorry for misunderstanding. Yes, I appreciate that.