BoltzTraP Materials Project Data

Effective mass and thermoelectric properties of 8924 compounds in The Materials Project database that are calculated by the BoltzTraP software package run on the GGA-PBE or GGA+U density functional theory calculation results. The properties are reported at the temperature of 300 Kelvin and the carrier concentration of 1e18 1/cm3.

Available as Monty Encoder encoded JSON and as CSV. Recommended access method is with the matminer Python package using the datasets module.

Note:

* When doing machine learning, to avoid data leakage, one may want to only use the formula and structure data as features. For example, S_n is strongly correlated with PF_n and usually when one is available the other one is available too.

* It is recommended that dos and bandstructure objects are retrieved from Materials Project and then use dos, bandstructure and composition featurizers to generate input features.

Note on citations: If you found this dataset useful and would like to cite it in your work, please be sure to cite its original sources below rather than or in addition to this page.

Dataset described in:

Ricci, F. et al. An ab initio electronic transport database for inorganic materials. Sci. Data 4:170085 doi: 10.1038/sdata.2017.85 (2017).

Data converted from json files available on Dryad (see references 3-4):

Ricci F, Chen W, Aydemir U, Snyder J, Rignanese G, Jain A, Hautier G (2017) Data from: An ab initio electronic transport database for inorganic materials. Dryad Digital Repository. https://doi.org/10.5061/dryad.gn001