I am looking for thermoelectric data, and I stumbled on following paper: https://www.nature.com/articles/sdata201785
which discusses a large set of 48,000 materials for which thermoelectric data was calculated. They reported that the data will also be made available on the Materials Project.
happy you found the Carrier Transport dataset on MPContribs. You’re right that there are only 10k materials uploaded right now. One reason is that we only included materials with a GGA gap > 0.1 in the initial upload. Would you be interested in the other ones, too? If so, I can go back to the original uploads and make sure we have everything up on MPContribs.
If that would be possible it would be very interesting for us!
I am now downloading the data both via the MPContribs API and the Materials Project API to match the structural data, was this the appropriate way or am I making things to difficult?
Ok, no problem. Francesco Ricci and I will get on it and keep you posted here.
Yes, you’re doing it the appropriate way. If you’re interested in the canonical structures for an MP material, you’d use the materials identifier (“mp-id”) returned by the MPContribs API to retrieve the according structure from the Materials Project via the MPRester in pymatgen. You can use the mpcontribs-client and MPRester in a python notebook to retrieve what you need from both APIs. See the get_started, qsgw_band_structures and matbench_v1 notebooks at https://contribs.materialsproject.org/work for examples.
I was about to send you an update Yes, the data is complete now (47736 materials). There are currently 45 columns in the overview table plus a handful of according temperature-doping dependencies for each contribution/material. Feel free to retrieve what you need via the MPContribs API or the download options on the dataset page. The latter respects any search filters you apply and I’ll be adding range sliders soon, too. I’ll make sure to reach out if @fraricci and I decide to update/change data.
Great! I was eagerly following
That is perfect, I will start using it immediately via the API.
I am must say I am truly thankful for the efforts of you both.
It will certainly make a big impact in my project!
To be sure: For the Seebeck coefficients and the conductivities, the maximum eigenvalues (min for the thermal conductivity) of the tensors are reported.
I will however mostly be using the power factors. Do I understand correctly that these values, like the effective masses, are the average eigenvalues of the resulting power factor tensors, given a temperature of 300K and doping of 10¹⁸ cm⁻³?
Do I understand correctly that these values, like the effective masses, are the average eigenvalues of the resulting power factor tensors, given a temperature of 300K and doping of 10¹⁸ cm⁻³?
thank you for letting me know. MPContribs has moved to https://contribs.materialsproject.org. While https://portal.mpcontribs.org redirects there, it appears that the direct project URLs don’t. I have updated the URLs in the posts above and will look into fixing the redirects.
@tschaume, one more thing I would like to mention. The latest version mpcontribs-client 3.7.7 is buggy, is there any possibility I could get the older version.
@pranjal I have a few suspicions about what might be the issue. Could you send me the error message you’re getting or describe it to help me narrow it down? Also, feel free to join our MPContribs Slack channel and send me a direct message there (link expires in 30 days). Thanks!
Yes, the data is complete now (47736 materials). There are currently 45 columns in the overview table plus a handful of according temperature-doping dependencies for each contribution/material. Feel free to retrieve what you need via the MPContribs API or the download options on the dataset page. The latter respects any search filters you apply and I’ll be adding range sliders soon, too. I’ll make sure to reach out if 