materials_data_api_scripts icon indicating copy to clipboard operation
materials_data_api_scripts copied to clipboard
verified publisher icon simonverret

MPDS example

Open alinzh opened this issue 7 months ago • 2 comments

Added an example of downloading data from MPDS.

The following data are requested:

  1. Physical properties. In our case: Seebeck coefficient.
  2. Atomic structures.

Then the obtained data are merged by 'phase_id'.

alinzh avatar Jun 16 '25 08:06 alinzh

@simonverret please kindly review as you have a minute 🙏

alinzh avatar Jun 23 '25 11:06 alinzh

Dear @alinzh, thanks for this contribution!

I am open to adding new dataset to my collection of scripts! I didn't know about mpds.io so thanks for this!

However, and please correct me if I misunderstood something, I would prefer a script that completely downloads the dataset (with all available fields) and saves everything in a pandas dataframe. This is what I did for the other datasets. Then, if you want, you can add a notebook that gives examples on what fields are available, and how to isolate the Seebeck coefficient from that dataframe, and may be make a histogram or some data visualization.

The goal of this comment is really to make the mpds script closer in spirit to what I made for mp, oqmd, and icsd, so the user seeking one can later get the others in similar form.

simonverret avatar Jul 31 '25 17:07 simonverret