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materialsproject / api

New API client for the Materials Project
https://materialsproject.github.io/api/
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MPRester.get_entries returned inconsistent results #873

Open goodwilling opened 7 months ago

goodwilling commented 7 months ago

-------------script starts------------------- from mp_api.client import MPRester

mpr = MPRester("32-digit API key") entries = mpr.get_entries("mp-546794", inc_structure=None, property_data=["material_id", "composition", "energy_above_hull"], #sort_by_e_above_hull=True, additional_criteria={"thermo_types": ["GGA_GGA+U"]}) -------------script ends-------------------

The above script returned the entry of mp-546794 with energy_above_hull = 0.0. However, using mpr.summary.search or referring to the web site of mp-546794 shows the energy_above_hull of mp-546794 is 0.005647450555557043 or 0.006.

munrojm commented 7 months ago

The summary energy above hull data is pulled from the GGA/GGA+U/R2SCAN hull which is probably where this difference is.