Obtain Bandgap from Raw Data


Can you give an example of obtaining the bandgap from raw data ?

Thank you very much!

I’m not sure what you mean by “raw data”. We display band gaps for materials, and band gaps are accessible programmatically through our API as well.

I want to get the bandgap from my own calculation results using the Pymatgen package.

MP’s workflow code for going from calculation inputs, to results, to database insertions, all using pymatgen and pymatgen-db, is presented and documented as MPWorks. You can inspect the examples there, as well as looking specifically at the pymatgen-db package for assimilating directories of calculation results in a way that is then accessible to pymatgen.